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

• ChemBase编号: 310838
• 分子式: C18H23NO2
• 平均质量: 285.38072
• 单一同位素质量: 285.17287898
• SMILES: c1(c(ccc(c1)CCNCc1c(C)cccc1)OC)OC
• Canonical SMILES: COc1cc(CCNCc2ccccc2C)ccc1OC
• InChI: InChI=1S/C18H23NO2/c1-14-6-4-5-7-16(14)13-19-11-10-15-8-9-17(20-2)18(12-15)21-3/h4-9,12,19H,10-11,13H2,1-3H3
• InChIKey: SCBOPESLHFKADW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 356093-47-5
• MDL号: MFCD01468560

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5307572
• LogD (pH = 7.4): 1.3240716
• Log P: 3.7428079
• 摩尔折射率: 86.6412 cm^3
• 极化性: 33.719414 Å^3
• 极化表面积: 30.49 Å^2