B41
(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
Created: | 2009-03-18 |
Last modified: | 2020-05-26 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 29 |
Chiral Atom Count | 1 |
Bond Count | 30 |
Aromatic Bond Count | 6 |
Chemical Component Summary | |
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Name | (2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine |
Synonyms | 3,4 methylenedioxy-n-methylamphetamine; MDMA; Ecstasy |
Systematic Name (OpenEye OEToolkits) | (2S)-1-(1,3-benzodioxol-5-yl)-N-methyl-propan-2-amine |
Formula | C11 H15 N O2 |
Molecular Weight | 193.242 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O1c2ccc(cc2OC1)CC(NC)C |
SMILES | CACTVS | 3.341 | CN[CH](C)Cc1ccc2OCOc2c1 |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(Cc1ccc2c(c1)OCO2)NC |
Canonical SMILES | CACTVS | 3.341 | CN[C@@H](C)Cc1ccc2OCOc2c1 |
Canonical SMILES | OpenEye OEToolkits | 1.5.0 | C[C@@H](Cc1ccc2c(c1)OCO2)NC |
InChI | InChI | 1.03 | InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3/t8-/m0/s1 |
InChIKey | InChI | 1.03 | SHXWCVYOXRDMCX-QMMMGPOBSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 854031 |
ChEMBL | CHEMBL195390 |
CCDC/CSD | BEQWUS, BEQRUN, NEDMIS, SORREY |