4-[2-amino-1-(1H-indol-3-yl)ethyl]-N,N-dimethylaniline

• ChemBase编号: 122108
• 分子式: C18H21N3
• 平均质量: 279.37944
• 单一同位素质量: 279.17354769
• SMILES: c1(c[nH]c2c1cccc2)C(c1ccc(N(C)C)cc1)CN
• Canonical SMILES: NCC(c1c[nH]c2c1cccc2)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C18H21N3/c1-21(2)14-9-7-13(8-10-14)16(11-19)17-12-20-18-6-4-3-5-15(17)18/h3-10,12,16,20H,11,19H2,1-2H3
• InChIKey: DUBXLRJWMBQVJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-amino-1-(1H-indol-3-yl)ethyl]-N,N-dimethylaniline
• IUPAC传统名: 4-[2-amino-1-(1H-indol-3-yl)ethyl]-N,N-dimethylaniline
• 别名: 4-(2-amino-1-(1H-indol-3-yl)ethyl)-N,N-dimethylaniline

登记号

• PubChem SID: 162216461
• PubChem CID: 3852812

理论计算性质

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.62393
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.0021201558
• LogD (pH = 7.4): 0.8389743
• Log P: 3.0932581
• 摩尔折射率: 89.3681 cm^3
• 极化性: 35.203968 Å^3
• 极化表面积: 45.05 Å^2