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

• ChemBase编号: 311088
• 分子式: C16H18BrNO2
• 平均质量: 336.22362
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: [(4-bromophenyl)methyl][(3,4-dimethoxyphenyl)methyl]amine
• IUPAC传统名: [(4-bromophenyl)methyl][(3,4-dimethoxyphenyl)methyl]amine
• 别名: (4-bromobenzyl)(3,4-dimethoxybenzyl)amine

登记号

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

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7490652
• LogD (pH = 7.4): 2.3164394
• Log P: 3.709478
• 摩尔折射率: 84.4678 cm^3
• 极化性: 32.858334 Å^3
• 极化表面积: 30.49 Å^2