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

• ChemBase ID: 311088
• Molecular Formular: C16H18BrNO2
• Molecular Mass: 336.22362
• Monoisotopic Mass: 335.05209082
• SMILES: c1(c(ccc(c1)CNCc1ccc(Br)cc1)OC)OC
• Canonical SMILES: COc1cc(CNCc2ccc(cc2)Br)ccc1OC
• InChI: InChI=1S/C16H18BrNO2/c1-19-15-8-5-13(9-16(15)20-2)11-18-10-12-3-6-14(17)7-4-12/h3-9,18H,10-11H2,1-2H3
• InChIKey: XKZOYOWPADDVDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 353779-62-1
• MDL Number: MFCD01135914

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7490652
• LogD (pH = 7.4): 2.3164394
• Log P: 3.709478
• Molar Refractivity: 84.4678 cm^3
• Polarizability: 32.858334 Å^3
• Polar Surface Area: 30.49 Å^2