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

• ChemBase编号: 310861
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: c1(c(ccc(c1)CCNCc1ccncc1)OC)OC
• Canonical SMILES: COc1cc(CCNCc2ccncc2)ccc1OC
• InChI: InChI=1S/C16H20N2O2/c1-19-15-4-3-13(11-16(15)20-2)5-10-18-12-14-6-8-17-9-7-14/h3-4,6-9,11,18H,5,10,12H2,1-2H3
• InChIKey: GIEPYANIVMIXIM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 331970-88-8
• MDL号: MFCD01135673

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1603343
• LogD (pH = 7.4): -0.055379637
• Log P: 2.011714
• 摩尔折射率: 79.4431 cm^3
• 极化性: 31.03389 Å^3
• 极化表面积: 43.38 Å^2