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

• ChemBase编号: 311094
• 分子式: C17H21NO3
• 平均质量: 287.35354
• 单一同位素质量: 287.15214354
• SMILES: c1(c(ccc(c1)CNCc1c(OC)cccc1)OC)OC
• Canonical SMILES: COc1cc(CNCc2ccccc2OC)ccc1OC
• InChI: InChI=1S/C17H21NO3/c1-19-15-7-5-4-6-14(15)12-18-11-13-8-9-16(20-2)17(10-13)21-3/h4-10,18H,11-12H2,1-3H3
• InChIKey: FECSVWAYVHURCC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 418792-50-4
• MDL号: MFCD02106138

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1067464
• LogD (pH = 7.4): 1.8218857
• Log P: 2.7830539
• 摩尔折射率: 83.3082 cm^3
• 极化性: 32.68348 Å^3
• 极化表面积: 39.72 Å^2