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

• ChemBase编号: 310947
• 分子式: C16H18BrNO2
• 平均质量: 336.22362
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: [(4-bromophenyl)methyl][(2,3-dimethoxyphenyl)methyl]amine
• IUPAC传统名: [(4-bromophenyl)methyl][(2,3-dimethoxyphenyl)methyl]amine
• 别名: (4-bromobenzyl)(2,3-dimethoxybenzyl)amine

登记号

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

理论计算性质

• LogD (pH = 5.5): 1.0389987
• LogD (pH = 7.4): 2.7553916
• Log P: 3.709478
• 摩尔折射率: 84.4678 cm^3
• 极化性: 32.858562 Å^3
• 极化表面积: 30.49 Å^2
• 质子受体: 3
• 质子供体: 1