[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]dimethylamine

• ChemBase ID: 128370
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c1c2c(ccc1CC(C)N(C)C)OCO2
• Canonical SMILES: CN(C(Cc1ccc2c(c1)OCO2)C)C
• InChI: InChI=1S/C12H17NO2/c1-9(13(2)3)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9H,6,8H2,1-3H3
• InChIKey: JEJGUIDNYBAPGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]dimethylamine
• IUPAC Traditional name: [1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]dimethylamine
• Synonyms: 3,4-Methylenedioxy-N,N-dimethylamphetamine; 3,4-Methylenedioxy-(alpha,N,N-trimethyl)-1-ethane; Methylenedioxydimethylamphetamine

Database IDs

• CAS Number: 74698-50-3
• PubChem SID: 162222678
• PubChem CID: 551630
• Wikipedia Title: Methylenedioxydimethylamphetamine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1194526
• LogD (pH = 7.4): 0.22805694
• Log P: 2.2431123
• Molar Refractivity: 59.5414 cm^3
• Polarizability: 23.445618 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-173 °C