[(4-methoxy-2,5-dimethylphenyl)methyl][(2-methoxyphenyl)methyl]amine

• ChemBase编号: 311047
• 分子式: C18H23NO2
• 平均质量: 285.38072
• 单一同位素质量: 285.17287898
• SMILES: c1(cc(c(cc1C)CNCc1c(OC)cccc1)C)OC
• Canonical SMILES: COc1cc(C)c(cc1C)CNCc1ccccc1OC
• InChI: InChI=1S/C18H23NO2/c1-13-10-18(21-4)14(2)9-16(13)12-19-11-15-7-5-6-8-17(15)20-3/h5-10,19H,11-12H2,1-4H3
• InChIKey: TXOTVGRWRRGNHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methoxy-2,5-dimethylphenyl)methyl][(2-methoxyphenyl)methyl]amine
• IUPAC传统名: [(4-methoxy-2,5-dimethylphenyl)methyl][(2-methoxyphenyl)methyl]amine
• 别名: (2-methoxybenzyl)(4-methoxy-2,5-dimethylbenzyl)amine

登记号

• CAS号: 355382-57-9
• MDL号: MFCD01135650

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.132613
• LogD (pH = 7.4): 2.7911866
• Log P: 3.967568
• 摩尔折射率: 86.9274 cm^3
• 极化性: 33.715702 Å^3
• 极化表面积: 30.49 Å^2