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

• ChemBase编号: 310866
• 分子式: C17H21NO2
• 平均质量: 271.35414
• 单一同位素质量: 271.15722892
• SMILES: c1(c(OC)cccc1)CNCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNCc1ccccc1OC
• InChI: InChI=1S/C17H21NO2/c1-19-16-9-7-14(8-10-16)11-12-18-13-15-5-3-4-6-17(15)20-2/h3-10,18H,11-13H2,1-2H3
• InChIKey: CGWKVNLHCUMYNN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 418772-63-1
• MDL号: MFCD01135166

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.099102244
• LogD (pH = 7.4): 1.3676351
• Log P: 3.2293863
• 摩尔折射率: 81.6 cm^3
• 极化性: 31.951094 Å^3
• 极化表面积: 30.49 Å^2