[(4-bromophenyl)methyl][2-(3,4-dimethoxyphenyl)ethyl]amine

• ChemBase ID: 310956
• Molecular Formular: C17H20BrNO2
• Molecular Mass: 350.2502
• Monoisotopic Mass: 349.06774089
• SMILES: c1(c(ccc(c1)CCNCc1ccc(Br)cc1)OC)OC
• Canonical SMILES: COc1cc(CCNCc2ccc(cc2)Br)ccc1OC
• InChI: InChI=1S/C17H20BrNO2/c1-20-16-8-5-13(11-17(16)21-2)9-10-19-12-14-3-6-15(18)7-4-14/h3-8,11,19H,9-10,12H2,1-2H3
• InChIKey: CRDBMSQADFKTKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-bromophenyl)methyl][2-(3,4-dimethoxyphenyl)ethyl]amine
• IUPAC Traditional name: [(4-bromophenyl)methyl][2-(3,4-dimethoxyphenyl)ethyl]amine
• Synonyms: (4-bromobenzyl)[2-(3,4-dimethoxyphenyl)ethyl]amine

Database IDs

• CAS Number: 133344-77-1
• MDL Number: MFCD01135816

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7993467
• LogD (pH = 7.4): 1.7234136
• Log P: 3.9981391
• Molar Refractivity: 89.2228 cm^3
• Polarizability: 34.61898 Å^3
• Polar Surface Area: 30.49 Å^2