[2-(1H-indol-3-yl)ethyl][(4-methoxyphenyl)methyl]amine

• ChemBase编号: 311000
• 分子式: C18H20N2O
• 平均质量: 280.3642
• 单一同位素质量: 280.15756327
• SMILES: [nH]1cc(c2c1cccc2)CCNCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H20N2O/c1-21-16-8-6-14(7-9-16)12-19-11-10-15-13-20-18-5-3-2-4-17(15)18/h2-9,13,19-20H,10-12H2,1H3
• InChIKey: MBINHSDRJFYMHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1H-indol-3-yl)ethyl][(4-methoxyphenyl)methyl]amine
• IUPAC传统名: [2-(1H-indol-3-yl)ethyl][(4-methoxyphenyl)methyl]amine
• 别名: 2-(1H-indol-3-yl)-N-(4-methoxybenzyl)ethanamine

登记号

• CAS号: 7390-67-2
• MDL号: MFCD01654148

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.2699265
• LogD (pH = 7.4): 1.0155238
• Log P: 3.4858196
• 摩尔折射率: 86.2233 cm^3
• 极化性: 34.712513 Å^3
• 极化表面积: 37.05 Å^2