[1-(2H-1,3-benzodioxol-4-yl)propan-2-yl](methyl)amine hydrochloride

• ChemBase ID: 173636
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: c12c(cccc1CC(NC)C)OCO2.Cl
• Canonical SMILES: CC(NC)Cc1cccc2c1OCO2.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-8(12-2)6-9-4-3-5-10-11(9)14-7-13-10;/h3-5,8,12H,6-7H2,1-2H3;1H
• InChIKey: QSEQMDJEMZTQSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2H-1,3-benzodioxol-4-yl)propan-2-yl](methyl)amine hydrochloride
• IUPAC Traditional name: [1-(2H-1,3-benzodioxol-4-yl)propan-2-yl](methyl)amine hydrochloride
• Synonyms: N,α-Dimethyl-1,3-benzodioxole-4-ethanamine Hydrochloride; 2,3-Methylenedioxy Methamphetamine Hydrochloride

Database IDs

• CAS Number: 168968-01-2
• PubChem SID: 164229546
• PubChem CID: 71750308

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3580503
• LogD (pH = 7.4): -0.64287823
• Log P: 1.8600644
• Molar Refractivity: 54.2467 cm^3
• Polarizability: 21.604683 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Beige Solid
• Melting Point: 148-150°C

Safety Information

• Storage Condition: Controlled Substance, -20°C Freezer

DETAILS

Toronto Research Chemicals - M303980

A MDMA analog. It is an aromatic positional isomer of 3,4-MDMA.Controlled substance (hallucinogen).

REFERENCES

• Gaytan, O., et al.: Brain Res., 864, 24 (2000)
• Morley, K., et al.: Eur. J. Pharmacol., 433, 91 (2000)
• Williams, M., et al.: Brain Res., 968 89 (2000)