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

• ChemBase编号: 310845
• 分子式: C18H20N2
• 平均质量: 264.3648
• 单一同位素质量: 264.16264865
• SMILES: [nH]1cc(c2c1cccc2)CCNCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CNCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H20N2/c1-14-6-8-15(9-7-14)12-19-11-10-16-13-20-18-5-3-2-4-17(16)18/h2-9,13,19-20H,10-12H2,1H3
• InChIKey: UDUUUUSYPJGWMB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 202199-04-0
• MDL号: MFCD01468596

理论计算性质

• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 0.9340578
• LogD (pH = 7.4): 1.5754623
• Log P: 4.1569123
• 摩尔折射率: 84.8013 cm^3
• 极化性: 34.02786 Å^3
• 极化表面积: 27.82 Å^2