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

• ChemBase编号: 310842
• 分子式: C19H25NO2
• 平均质量: 299.4073
• 单一同位素质量: 299.18852905
• SMILES: c1(c(ccc(c1)CCNCc1c(cc(cc1)C)C)OC)OC
• Canonical SMILES: COc1cc(CCNCc2ccc(cc2C)C)ccc1OC
• InChI: InChI=1S/C19H25NO2/c1-14-5-7-17(15(2)11-14)13-20-10-9-16-6-8-18(21-3)19(12-16)22-4/h5-8,11-12,20H,9-10,13H2,1-4H3
• InChIKey: LZLZCIQFEUCNHX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 356092-22-3
• MDL号: MFCD01468586

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0415579
• LogD (pH = 7.4): 1.8029562
• Log P: 4.2562294
• 摩尔折射率: 91.6824 cm^3
• 极化性: 35.485493 Å^3
• 极化表面积: 30.49 Å^2