[(3,5-dimethoxyphenyl)methyl](2-phenylethyl)amine

• ChemBase编号: 310896
• 分子式: C17H21NO2
• 平均质量: 271.35414
• 单一同位素质量: 271.15722892
• SMILES: c1c(cc(cc1OC)CNCCc1ccccc1)OC
• Canonical SMILES: COc1cc(CNCCc2ccccc2)cc(c1)OC
• InChI: InChI=1S/C17H21NO2/c1-19-16-10-15(11-17(12-16)20-2)13-18-9-8-14-6-4-3-5-7-14/h3-7,10-12,18H,8-9,13H2,1-2H3
• InChIKey: RTLCALKKZPGKNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethoxyphenyl)methyl](2-phenylethyl)amine
• IUPAC传统名: [(3,5-dimethoxyphenyl)methyl](2-phenylethyl)amine
• 别名: (3,5-dimethoxybenzyl)(2-phenylethyl)amine

登记号

• CAS号: 345221-52-5
• MDL号: MFCD01135266

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.04815311
• LogD (pH = 7.4): 1.0963991
• Log P: 3.2293863
• 摩尔折射率: 81.6 cm^3
• 极化性: 31.951754 Å^3
• 极化表面积: 30.49 Å^2