[2-(3,4-dimethoxyphenyl)ethyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 310911
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: c1(c(ccc(c1)CCNCc1cnccc1)OC)OC
• Canonical SMILES: COc1cc(CCNCc2cccnc2)ccc1OC
• InChI: InChI=1S/C16H20N2O2/c1-19-15-6-5-13(10-16(15)20-2)7-9-18-12-14-4-3-8-17-11-14/h3-6,8,10-11,18H,7,9,12H2,1-2H3
• InChIKey: YKTUGLXMPJZNJV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 356093-05-5
• MDL号: MFCD01468881

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1446172
• LogD (pH = 7.4): 0.03771411
• Log P: 2.011714
• 摩尔折射率: 79.4431 cm^3
• 极化性: 31.034145 Å^3
• 极化表面积: 43.38 Å^2