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

• ChemBase编号: 310841
• 分子式: C16H17BrClNO
• 平均质量: 354.66928
• 单一同位素质量: 353.01820385
• SMILES: c1(c(ccc(c1)Br)OC)CNCCc1ccc(Cl)cc1
• Canonical SMILES: COc1ccc(cc1CNCCc1ccc(cc1)Cl)Br
• InChI: InChI=1S/C16H17BrClNO/c1-20-16-7-4-14(17)10-13(16)11-19-9-8-12-2-5-15(18)6-3-12/h2-7,10,19H,8-9,11H2,1H3
• InChIKey: VBXLVNCSGPDPJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-bromo-2-methoxyphenyl)methyl][2-(4-chlorophenyl)ethyl]amine
• IUPAC传统名: [(5-bromo-2-methoxyphenyl)methyl][2-(4-chlorophenyl)ethyl]amine
• 别名: (5-bromo-2-methoxybenzyl)[2-(4-chlorophenyl)ethyl]amine

登记号

• CAS号: 416890-08-9
• MDL号: MFCD01135362

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6700106
• LogD (pH = 7.4): 3.045667
• Log P: 4.759855
• 摩尔折射率: 87.5644 cm^3
• 极化性: 33.98472 Å^3
• 极化表面积: 21.26 Å^2