(propan-2-yl)(pyridin-3-ylmethyl)amine dihydrochloride

• ChemBase编号: 310326
• 分子式: C9H16Cl2N2
• 平均质量: 223.14274
• 单一同位素质量: 222.06905388
• SMILES: n1cc(CNC(C)C)ccc1.Cl.Cl
• Canonical SMILES: CC(NCc1cccnc1)C.Cl.Cl
• InChI: InChI=1S/C9H14N2.2ClH/c1-8(2)11-7-9-4-3-5-10-6-9;;/h3-6,8,11H,7H2,1-2H3;2*1H
• InChIKey: HNEBKGUBVVASSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (propan-2-yl)(pyridin-3-ylmethyl)amine dihydrochloride
• IUPAC传统名: isopropyl(pyridin-3-ylmethyl)amine dihydrochloride
• 别名: N-(3-pyridinylmethyl)-2-propanamine dihydrochloride

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.0685675
• LogD (pH = 7.4): -0.8851591
• Log P: 1.0873052
• 摩尔折射率: 46.3165 cm^3
• 极化性: 18.343237 Å^3
• 极化表面积: 24.92 Å^2