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

• ChemBase编号: 311342
• 分子式: C19H22N2
• 平均质量: 278.39138
• 单一同位素质量: 278.17829871
• SMILES: [nH]1cc(c2c1cccc2)CCNCc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CNCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H22N2/c1-2-15-7-9-16(10-8-15)13-20-12-11-17-14-21-19-6-4-3-5-18(17)19/h3-10,14,20-21H,2,11-13H2,1H3
• InChIKey: ZZKJKRQDOVNYSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethylphenyl)methyl][2-(1H-indol-3-yl)ethyl]amine
• IUPAC传统名: [(4-ethylphenyl)methyl][2-(1H-indol-3-yl)ethyl]amine
• 别名: (4-ethylbenzyl)[2-(1H-indol-3-yl)ethyl]amine

登记号

• CAS号: 353773-77-0
• MDL号: MFCD02177310

理论计算性质

• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 1.378992
• LogD (pH = 7.4): 2.026586
• Log P: 4.601481
• 摩尔折射率: 89.4023 cm^3
• 极化性: 35.87338 Å^3
• 极化表面积: 27.82 Å^2