[(3,4-dimethoxyphenyl)methyl](2-phenylethyl)amine

• ChemBase编号: 311095
• 分子式: C17H21NO2
• 平均质量: 271.35414
• 单一同位素质量: 271.15722892
• SMILES: c1(c(ccc(c1)CNCCc1ccccc1)OC)OC
• Canonical SMILES: COc1cc(CNCCc2ccccc2)ccc1OC
• InChI: InChI=1S/C17H21NO2/c1-19-16-9-8-15(12-17(16)20-2)13-18-11-10-14-6-4-3-5-7-14/h3-9,12,18H,10-11,13H2,1-2H3
• InChIKey: CKFVAYWLHADYJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,4-dimethoxyphenyl)methyl](2-phenylethyl)amine
• IUPAC传统名: [(3,4-dimethoxyphenyl)methyl](2-phenylethyl)amine
• 别名: (3,4-dimethoxybenzyl)(2-phenylethyl)amine

登记号

• CAS号: 3241-76-7
• MDL号: MFCD02051663

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.038688887
• LogD (pH = 7.4): 1.0251305
• Log P: 3.2293863
• 摩尔折射率: 81.6 cm^3
• 极化性: 31.953281 Å^3
• 极化表面积: 30.49 Å^2