[(4-methoxy-3-methylphenyl)methyl][(4-methoxyphenyl)methyl]amine

• ChemBase编号: 86196
• 分子式: C17H21NO2
• 平均质量: 271.35414
• 单一同位素质量: 271.15722892
• SMILES: N(Cc1cc(c(cc1)OC)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNCc1ccc(c(c1)C)OC
• InChI: InChI=1S/C17H21NO2/c1-13-10-15(6-9-17(13)20-3)12-18-11-14-4-7-16(19-2)8-5-14/h4-10,18H,11-12H2,1-3H3
• InChIKey: HQXUKCGZLSWJJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methoxy-3-methylphenyl)methyl][(4-methoxyphenyl)methyl]amine
• IUPAC传统名: [(4-methoxy-3-methylphenyl)methyl][(4-methoxyphenyl)methyl]amine
• 别名: N-(4-methoxybenzyl)-N-(4-methoxy-3-methylbenzyl)amine

登记号

• MDL号: MFCD00277849
• PubChem SID: 162073312
• PubChem CID: 737220

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41199923
• LogD (pH = 7.4): 1.8770951
• Log P: 3.4541466
• 摩尔折射率: 81.8862 cm^3
• 极化性: 31.94925 Å^3
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true