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

• ChemBase编号: 310975
• 分子式: C17H21NO
• 平均质量: 255.35474
• 单一同位素质量: 255.1623143
• SMILES: c1(ccc(cc1)CCNCc1ccc(cc1)C)OC
• Canonical SMILES: COc1ccc(cc1)CCNCc1ccc(cc1)C
• InChI: InChI=1S/C17H21NO/c1-14-3-5-16(6-4-14)13-18-12-11-15-7-9-17(19-2)10-8-15/h3-10,18H,11-13H2,1-2H3
• InChIKey: PRQXXDYBYUKDEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-methoxyphenyl)ethyl][(4-methylphenyl)methyl]amine
• IUPAC传统名: [2-(4-methoxyphenyl)ethyl][(4-methylphenyl)methyl]amine
• 别名: 2-(4-methoxyphenyl)-N-(4-methylbenzyl)ethanamine

登记号

• CAS号: 418781-20-1
• MDL号: MFCD01135098

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6867787
• LogD (pH = 7.4): 1.4603018
• Log P: 3.900479
• 摩尔折射率: 80.178 cm^3
• 极化性: 31.23426 Å^3
• 极化表面积: 21.26 Å^2