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

• ChemBase编号: 311028
• 分子式: C17H20FNO2
• 平均质量: 289.3446032
• 单一同位素质量: 289.14780711
• SMILES: c1(c(ccc(c1)CCNCc1cc(F)ccc1)OC)OC
• Canonical SMILES: COc1cc(CCNCc2cccc(c2)F)ccc1OC
• InChI: InChI=1S/C17H20FNO2/c1-20-16-7-6-13(11-17(16)21-2)8-9-19-12-14-4-3-5-15(18)10-14/h3-7,10-11,19H,8-9,12H2,1-2H3
• InChIKey: UHTURDCFJINENS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 355381-88-3
• MDL号: MFCD01135324

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19160861
• LogD (pH = 7.4): 1.244358
• Log P: 3.3720884
• 摩尔折射率: 81.8164 cm^3
• 极化性: 31.577044 Å^3
• 极化表面积: 30.49 Å^2