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

• ChemBase编号: 310901
• 分子式: C17H21NO2
• 平均质量: 271.35414
• 单一同位素质量: 271.15722892
• SMILES: c1(ccc(cc1)CNCCc1ccc(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1)CNCCc1ccc(cc1)OC
• InChI: InChI=1S/C17H21NO2/c1-19-16-7-3-14(4-8-16)11-12-18-13-15-5-9-17(20-2)10-6-15/h3-10,18H,11-13H2,1-2H3
• InChIKey: AGLYDIBEDXKLLC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 408336-54-9
• MDL号: MFCD01135964

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.025594696
• LogD (pH = 7.4): 0.90534997
• Log P: 3.2293863
• 摩尔折射率: 81.6 cm^3
• 极化性: 31.950844 Å^3
• 极化表面积: 30.49 Å^2