Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-22 06:48:04 UTC |
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Update Date | 2016-11-09 01:16:08 UTC |
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Accession Number | CHEM020112 |
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Identification |
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Common Name | 1-(1,3-Benzodioxol-5-yl)-N-ethylpropan-2-amine hydrochloride |
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Class | Small Molecule |
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Description | |
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Contaminant Sources | - ToxCast & Tox21 Chemicals
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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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(R,S)-N-Ethyl-3,4-methylenedioxyamphetamine | MeSH | (R)-Isomer OF 3,4-methylenedioxyethamphetamine | MeSH | 3,4-Methylenedioxyethylamphetamine hydrochloride | MeSH | HCL OF 3,4-Methylenedioxyethamphetamine | MeSH | D-3,4-Methylenedioxyethylamphetamine | MeSH | Methylenedioxyethamphetamine | MeSH | N-Ethyl-3,4-methylenedioxyamphetamine | MeSH | Methylenedioxyethamphetamine hydrochloride | MeSH | MDEA hydrochloride | MeSH | (R)-Methylenedioxyethylamphetamine | MeSH | N-MDE | MeSH | (S)-3,4-Methylenedioxyethylamphetamine | MeSH | (S)-Isomer OF 3,4-methylenedioxyethamphetamine | MeSH | 1,3-Benzodioxole-5-ethanamine, N-ethyl-alpha-methyl-, hydrochloride (1:1) | MeSH | (R)-3,4-Methylenedioxyethylamphetamine | MeSH | MDEA | MeSH | 3,4-Methylenedioxyethamphetamine | MeSH | N-Ethyl-mda | MeSH | 3,4-Methylenedioxyethylamphetamine | MeSH | (+--)-N-Ethyl-alpha-methyl-3,4-(methylenedioxy)phenethylamine | MeSH | (S)-Methylenedioxyethylamphetamine | MeSH | EVE (amphetamine) | MeSH |
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Chemical Formula | C12H18ClNO2 |
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Average Molecular Mass | 243.730 g/mol |
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Monoisotopic Mass | 243.103 g/mol |
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CAS Registry Number | 74341-78-9 |
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IUPAC Name | [1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](ethyl)amine hydrochloride |
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Traditional Name | methylenedioxyethylamphetamine hydrochloride |
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SMILES | Cl.CCNC(C)CC1=CC2=C(OCO2)C=C1 |
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InChI Identifier | InChI=1S/C12H17NO2.ClH/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11;/h4-5,7,9,13H,3,6,8H2,1-2H3;1H |
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InChI Key | IBDIPBWIXJRJQM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzodioxoles |
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Sub Class | Not Available |
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Direct Parent | Benzodioxoles |
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Alternative Parents | |
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Substituents | - Benzodioxole
- Aralkylamine
- Benzenoid
- Acetal
- Secondary aliphatic amine
- Secondary amine
- Oxacycle
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Amine
- Organopnictogen compound
- Hydrochloride
- Organic nitrogen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 | splash10-0006-0090000000-5e9d3740b95dc6a4ffdd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0090000000-5e9d3740b95dc6a4ffdd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-0090000000-5e9d3740b95dc6a4ffdd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0090000000-8d6dadbf4b8da5ad42f9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0090000000-8d6dadbf4b8da5ad42f9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-0090000000-8d6dadbf4b8da5ad42f9 | 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 | 3057998 |
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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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