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

• ChemBase ID: 310947
• Molecular Formular: C16H18BrNO2
• Molecular Mass: 336.22362
• Monoisotopic Mass: 335.05209082
• SMILES: c1(c(CNCc2ccc(Br)cc2)cccc1OC)OC
• Canonical SMILES: COc1cccc(c1OC)CNCc1ccc(cc1)Br
• InChI: InChI=1S/C16H18BrNO2/c1-19-15-5-3-4-13(16(15)20-2)11-18-10-12-6-8-14(17)9-7-12/h3-9,18H,10-11H2,1-2H3
• InChIKey: ZSUAEARDUIGVOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 353779-16-5
• MDL Number: MFCD01135205

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.0389987
• LogD (pH = 7.4): 2.7553916
• Log P: 3.709478
• Molar Refractivity: 84.4678 cm^3
• Polarizability: 32.858562 Å^3
• Polar Surface Area: 30.49 Å^2
• H Acceptors: 3
• H Donor: 1