1-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)propan-2-amine

• ChemBase ID: 125211
• Molecular Formular: C12H17NO4
• Molecular Mass: 239.26768
• Monoisotopic Mass: 239.11575803
• SMILES: CC(N)Cc1cc2OCOc2c(OC)c1OC
• Canonical SMILES: COc1c(CC(N)C)cc2c(c1OC)OCO2
• InChI: InChI=1S/C12H17NO4/c1-7(13)4-8-5-9-11(17-6-16-9)12(15-3)10(8)14-2/h5,7H,4,6,13H2,1-3H3
• InChIKey: UQXNREZPUUGSKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)propan-2-amine
• IUPAC Traditional name: 1-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)propan-2-amine
• Synonyms: 2,3-Dimethoxy-4,5-methylenedioxyamphetamine

Database IDs

• CAS Number: 15183-26-3
• PubChem SID: 162219561
• PubChem CID: 16766527
• CHEMBL: 424156
• Chemspider ID: 21106292
• Wikipedia Title: 2,3-Dimethoxy-4,5-methylenedioxyamphetamine

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9033238
• LogD (pH = 7.4): -1.2890092
• Log P: 1.1121414
• Molar Refractivity: 62.3985 cm^3
• Polarizability: 24.826908 Å^3
• Polar Surface Area: 62.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178–180 °C