2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethan-1-amine dihydrochloride

• ChemBase编号: 310221
• 分子式: C13H22Cl2N2
• 平均质量: 277.23318
• 单一同位素质量: 276.11600407
• SMILES: C1(c2c(C)cccc2)CN(CC1)CCN.Cl.Cl
• Canonical SMILES: NCCN1CCC(C1)c1ccccc1C.Cl.Cl
• InChI: InChI=1S/C13H20N2.2ClH/c1-11-4-2-3-5-13(11)12-6-8-15(10-12)9-7-14;;/h2-5,12H,6-10,14H2,1H3;2*1H
• InChIKey: NKASEGJQKONAQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethan-1-amine dihydrochloride
• IUPAC传统名: 2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethanamine dihydrochloride
• 别名: {2-[3-(2-methylphenyl)-1-pyrrolidinyl]ethyl}amine dihydrochloride

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.8428724
• LogD (pH = 7.4): -0.5555525
• Log P: 1.8111813
• 摩尔折射率: 65.0867 cm^3
• 极化性: 25.439806 Å^3
• 极化表面积: 29.26 Å^2