RCSB PDB - B41 Ligand Summary Page

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

Formal Charge0
Atom Count29
Chiral Atom Count1
Bond Count30
Aromatic Bond Count6
2D diagram of B41

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Chemical Component Summary

Name(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
Synonyms3,4 methylenedioxy-n-methylamphetamine; MDMA; Ecstasy
Systematic Name (OpenEye OEToolkits)(2S)-1-(1,3-benzodioxol-5-yl)-N-methyl-propan-2-amine
FormulaC11 H15 N O2
Molecular Weight193.242
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O1c2ccc(cc2OC1)CC(NC)C
SMILESCACTVS3.341CN[CH](C)Cc1ccc2OCOc2c1
SMILESOpenEye OEToolkits1.5.0CC(Cc1ccc2c(c1)OCO2)NC
Canonical SMILESCACTVS3.341 CN[C@@H](C)Cc1ccc2OCOc2c1
Canonical SMILESOpenEye OEToolkits1.5.0 C[C@@H](Cc1ccc2c(c1)OCO2)NC
InChIInChI1.03 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
InChIKeyInChI1.03 SHXWCVYOXRDMCX-QMMMGPOBSA-N

Related Resource References

Resource NameReference
PubChem 854031
ChEMBL CHEMBL195390
CCDC/CSD BEQWUS, BEQRUN, NEDMIS, SORREY