| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 04:34:34 UTC |
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| Update Date | 2016-11-09 01:15:03 UTC |
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| Accession Number | CHEM014708 |
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| Identification |
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| Common Name | 2-Propanamine, N-ethyl-N-(1-methylethyl)- |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - HPV EPA Chemicals
- STOFF IDENT Compounds
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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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| N-(1,3-Diethoxy-1,3-dioxopropan-2-yl)ethanimidate | Generator | | Diethylacetamidomalonate | MeSH | | Diethyl acetamidomalonic acid, 2-(13)C-labeled | MeSH | | DEAMA | MeSH | | Diethylacetamidomalonic acid | MeSH | | Diethyl acetamidomalonic acid | MeSH, Generator |
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| Chemical Formula | C9H15NO5 |
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| Average Molecular Mass | 217.221 g/mol |
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| Monoisotopic Mass | 217.095 g/mol |
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| CAS Registry Number | 7087-68-5 |
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| IUPAC Name | N-(1,3-diethoxy-1,3-dioxopropan-2-yl)ethanimidic acid |
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| Traditional Name | N-(1,3-diethoxy-1,3-dioxopropan-2-yl)ethanimidic acid |
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| SMILES | CCOC(=O)C(N=C(C)O)C(=O)OCC |
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| InChI Identifier | InChI=1S/C9H15NO5/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2/h7H,4-5H2,1-3H3,(H,10,11) |
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| InChI Key | ISOLMABRZPQKOV-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Amino acids, peptides, and analogues |
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| Direct Parent | N-acyl-alpha amino acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Alpha-amino acid ester
- N-acyl-alpha amino acid or derivatives
- Dicarboxylic acid or derivatives
- 1,3-dicarbonyl compound
- Acetamide
- Carboxamide group
- Carboxylic acid ester
- Secondary carboxylic acid amide
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | Not Available |
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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 | splash10-01b9-0970000000-e8b84e691ac77f4b844b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-1910000000-6e028c02c8e3fe36c87e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-4900000000-de7456122e66fcaa6f59 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01b9-1960000000-e633d47f1afacec59b0f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-3910000000-b106d3ed8114f1f1e9aa | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-054p-9700000000-42c29f5e9d7bf9511c3c | 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 | Not Available |
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| PubChem Compound ID | Not Available |
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| Kegg Compound ID | Not Available |
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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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