MDMA   Click here for help

GtoPdb Ligand ID: 4574

Synonyms: 3,4-methylenedioxymethamphetamine
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 30.49
Molecular weight 193.11
XLogP 1.64
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CNC(Cc1ccc2c(c1)OCO2)C
Isomeric SMILES CNC(Cc1ccc2c(c1)OCO2)C
InChI 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
InChI Key SHXWCVYOXRDMCX-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](methyl)amine
Synonyms Click here for help
3,4-methylenedioxymethamphetamine
Database Links Click here for help
CAS Registry No. 42542-10-9 (source: Scifinder)
ChEMBL Ligand CHEMBL43048
GtoPdb PubChem SID 178101295
PubChem CID 1615
Search Google for chemical match using the InChIKey SHXWCVYOXRDMCX-UHFFFAOYSA-N
Search Google for chemicals with the same backbone SHXWCVYOXRDMCX
Search UniChem for chemical match using the InChIKey SHXWCVYOXRDMCX-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone SHXWCVYOXRDMCX
Wikipedia MDMA