3-[2-(3,4-dimethylpyrrolidin-1-yl)ethyl]aniline dihydrochloride

• ChemBase编号: 247123
• 分子式: C14H24Cl2N2
• 平均质量: 291.25976
• 单一同位素质量: 290.13165414
• SMILES: N1(CC(C(C1)C)C)CCc1cc(N)ccc1.Cl.Cl
• Canonical SMILES: CC1CN(CC1C)CCc1cccc(c1)N.Cl.Cl
• InChI: InChI=1S/C14H22N2.2ClH/c1-11-9-16(10-12(11)2)7-6-13-4-3-5-14(15)8-13;;/h3-5,8,11-12H,6-7,9-10,15H2,1-2H3;2*1H
• InChIKey: XPJPLPSZPLVWBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-dimethylpyrrolidin-1-yl)ethyl]aniline dihydrochloride
• IUPAC传统名: 3-[2-(3,4-dimethylpyrrolidin-1-yl)ethyl]aniline dihydrochloride
• 别名: 3-[2-(3,4-dimethylpyrrolidin-1-yl)ethyl]aniline dihydrochloride

登记号

• PubChem SID: 164303033
• PubChem CID: 71758152

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.97774345
• LogD (pH = 7.4): -0.22713314
• Log P: 2.5101209
• 摩尔折射率: 70.5403 cm^3
• 极化性: 26.964626 Å^3
• 极化表面积: 29.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 74 - 76°C
• 疏水性(logP): 2.56

产品相关信息

• 纯度: 95%