2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-amine dihydrochloride

• ChemBase编号: 310231
• 分子式: C11H18Cl2N2
• 平均质量: 249.18002
• 单一同位素质量: 248.08470395
• SMILES: N1(Cc2c(CC1)cccc2)CCN.Cl.Cl
• Canonical SMILES: NCCN1CCc2c(C1)cccc2.Cl.Cl
• InChI: InChI=1S/C11H16N2.2ClH/c12-6-8-13-7-5-10-3-1-2-4-11(10)9-13;;/h1-4H,5-9,12H2;2*1H
• InChIKey: PTCFNWXBNPUZMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-amine dihydrochloride
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanamine dihydrochloride
• 别名: [2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl]amine dihydrochloride

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.0886147
• LogD (pH = 7.4): -0.96872616
• Log P: 1.1575472
• 摩尔折射率: 55.8601 cm^3
• 极化性: 21.823381 Å^3
• 极化表面积: 29.26 Å^2