[(3-bromo-4-methoxyphenyl)methyl][2-(4-chlorophenyl)ethyl]amine

• ChemBase编号: 310864
• 分子式: C16H17BrClNO
• 平均质量: 354.66928
• 单一同位素质量: 353.01820385
• SMILES: c1(c(ccc(c1)CNCCc1ccc(Cl)cc1)OC)Br
• Canonical SMILES: COc1ccc(cc1Br)CNCCc1ccc(cc1)Cl
• InChI: InChI=1S/C16H17BrClNO/c1-20-16-7-4-13(10-15(16)17)11-19-9-8-12-2-5-14(18)6-3-12/h2-7,10,19H,8-9,11H2,1H3
• InChIKey: IXWKMLQQENSJDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-bromo-4-methoxyphenyl)methyl][2-(4-chlorophenyl)ethyl]amine
• IUPAC传统名: [(3-bromo-4-methoxyphenyl)methyl][2-(4-chlorophenyl)ethyl]amine
• 别名: (3-bromo-4-methoxybenzyl)[2-(4-chlorophenyl)ethyl]amine

登记号

• CAS号: 418772-33-5
• MDL号: MFCD01135036

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5719482
• LogD (pH = 7.4): 2.5777073
• Log P: 4.759855
• 摩尔折射率: 87.5644 cm^3
• 极化性: 33.992023 Å^3
• 极化表面积: 21.26 Å^2