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

• ChemBase编号: 311040
• 分子式: C17H20BrNO2
• 平均质量: 350.2502
• 单一同位素质量: 349.06774089
• SMILES: c1(c(ccc(c1)Br)OC)CNCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNCc1cc(Br)ccc1OC
• InChI: InChI=1S/C17H20BrNO2/c1-20-16-6-3-13(4-7-16)9-10-19-12-14-11-15(18)5-8-17(14)21-2/h3-8,11,19H,9-10,12H2,1-2H3
• InChIKey: OLTBNALPOCANCC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 355382-22-8
• MDL号: MFCD01135498

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.90074617
• LogD (pH = 7.4): 2.259118
• Log P: 3.9981391
• 摩尔折射率: 89.2228 cm^3
• 极化性: 34.617188 Å^3
• 极化表面积: 30.49 Å^2