Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-19 02:34:43 UTC |
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Update Date | 2016-11-09 01:13:42 UTC |
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Accession Number | CHEM007977 |
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Identification |
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Common Name | Desbromo-bromobutide |
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Class | Small Molecule |
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Description | A monocarboxylic acid amide having a 2-phenylpropan-2-yl substituent attached to the amide nitrogen and a 1-bromo-2,2-dimethylpropyl group attached to the carbonyl carbon. |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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(RS)-2-Bromo-N-(alpha,alpha-dimethylbenzyl)-3,3-dimethylbutyramide | ChEBI | 2-Bromo-3,3-dimethyl-N-(1-methyl-1-phenylethyl)butanamide | ChEBI | 2-Bromo-3,3-dimethyl-N-N-(alpha-alpha-dimethylbenzyl)butyramide | ChEBI | S 47 (Pesticide) | ChEBI | S-4347 | ChEBI | Sumiherb | ChEBI | (RS)-2-Bromo-N-(a,a-dimethylbenzyl)-3,3-dimethylbutyramide | Generator | (RS)-2-Bromo-N-(α,α-dimethylbenzyl)-3,3-dimethylbutyramide | Generator | 2-Bromo-3,3-dimethyl-N-N-(a-a-dimethylbenzyl)butyramide | Generator | 2-Bromo-3,3-dimethyl-N-N-(α-α-dimethylbenzyl)butyramide | Generator | Bromobutide | MeSH | 2-Bromo-3,3-dimethyl-N-N-(alpha-alpha-dimethylbenzyl) butyramide, (+-)-isomer | MeSH | 2-Bromo-3,3-dimethyl-N-N-(alpha-alpha-dimethylbenzyl) butyramide, (S)-isomer | MeSH | 2-Bromo-3,3-dimethyl-N-N-(alpha-alpha-dimethylbenzyl) butyramide | MeSH | 2-Bromo-3,3-dimethyl-N-N-(alpha-alpha-dimethylbenzyl) butyramide, (R)-isomer | MeSH | 2-Bromo-3,3-dimethyl-N-(2-phenylpropan-2-yl)butanimidate | Generator |
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Chemical Formula | C15H22BrNO |
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Average Molecular Mass | 312.251 g/mol |
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Monoisotopic Mass | 311.088 g/mol |
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CAS Registry Number | 999055-03-7 |
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IUPAC Name | 2-bromo-3,3-dimethyl-N-(2-phenylpropan-2-yl)butanimidic acid |
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Traditional Name | 2-bromo-3,3-dimethyl-N-(2-phenylpropan-2-yl)butanimidic acid |
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SMILES | CC(C)(C)C(Br)C(O)=NC(C)(C)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C15H22BrNO/c1-14(2,3)12(16)13(18)17-15(4,5)11-9-7-6-8-10-11/h6-10,12H,1-5H3,(H,17,18) |
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InChI Key | WZDDLAZXUYIVMU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Phenylpropanes |
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Direct Parent | Phenylpropanes |
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Alternative Parents | |
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Substituents | - Phenylpropane
- Carboximidic acid
- Carboximidic acid derivative
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Alkyl bromide
- Hydrocarbon derivative
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organobromide
- Organohalogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Alkyl halide
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0119000000-1d64510d3a0b91e85a10 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-029i-1913000000-5ab553c3ed2f64146e96 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gb9-2900000000-ec78c884163e4f48fe38 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0209000000-89f59e7e5fd1650597de | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01po-0944000000-682f9f5fe77c930f8ef6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0007-3900000000-1501595fbd96989f8f66 | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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FooDB ID | Not Available |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | Not Available |
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ChEBI ID | 34590 |
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PubChem Compound ID | 53079 |
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Kegg Compound ID | C14568 |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | Not Available |
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