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

• ChemBase编号: 311062
• 分子式: C18H23NO2
• 平均质量: 285.38072
• 单一同位素质量: 285.17287898
• SMILES: c1(c(ccc(c1)CCNCc1ccc(cc1)C)OC)OC
• Canonical SMILES: COc1cc(CCNCc2ccc(cc2)C)ccc1OC
• InChI: InChI=1S/C18H23NO2/c1-14-4-6-16(7-5-14)13-19-11-10-15-8-9-17(20-2)18(12-15)21-3/h4-9,12,19H,10-11,13H2,1-3H3
• InChIKey: ORRLQZXGGQWUGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,4-dimethoxyphenyl)ethyl][(4-methylphenyl)methyl]amine
• IUPAC传统名: [2-(3,4-dimethoxyphenyl)ethyl][(4-methylphenyl)methyl]amine
• 别名: 2-(3,4-dimethoxyphenyl)-N-(4-methylbenzyl)ethanamine

登记号

• CAS号: 418789-66-9
• MDL号: MFCD02208703

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5317354
• LogD (pH = 7.4): 1.3363358
• Log P: 3.7428079
• 摩尔折射率: 86.6412 cm^3
• 极化性: 33.719147 Å^3
• 极化表面积: 30.49 Å^2