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

• ChemBase编号: 311026
• 分子式: C17H21NO2
• 平均质量: 271.35414
• 单一同位素质量: 271.15722892
• SMILES: c1(c(ccc(c1)CNCc1ccc(cc1)C)OC)OC
• Canonical SMILES: COc1cc(CNCc2ccc(cc2)C)ccc1OC
• InChI: InChI=1S/C17H21NO2/c1-13-4-6-14(7-5-13)11-18-12-15-8-9-16(19-2)17(10-15)20-3/h4-10,18H,11-12H2,1-3H3
• InChIKey: ODTQDKLLCBJJHE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 418785-77-0
• MDL号: MFCD02106105

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43006897
• LogD (pH = 7.4): 1.9222147
• Log P: 3.4541466
• 摩尔折射率: 81.8862 cm^3
• 极化性: 31.950134 Å^3
• 极化表面积: 30.49 Å^2