2-{4-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl}ethan-1-amine dihydrochloride

• ChemBase编号: 247043
• 分子式: C16H28Cl2N2O
• 平均质量: 335.31232
• 单一同位素质量: 334.15786889
• SMILES: N1(CC(C(C1)C)C)CCOc1ccc(cc1)CCN.Cl.Cl
• Canonical SMILES: NCCc1ccc(cc1)OCCN1CC(C(C1)C)C.Cl.Cl
• InChI: InChI=1S/C16H26N2O.2ClH/c1-13-11-18(12-14(13)2)9-10-19-16-5-3-15(4-6-16)7-8-17;;/h3-6,13-14H,7-12,17H2,1-2H3;2*1H
• InChIKey: IAPSCZLBZANXCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl}ethan-1-amine dihydrochloride
• IUPAC传统名: 2-{4-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl}ethanamine dihydrochloride
• 别名: 2-{4-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl}ethan-1-amine dihydrochloride

登记号

• PubChem SID: 164302953
• PubChem CID: 71758133

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.034258
• LogD (pH = 7.4): -2.1404607
• Log P: 2.3843918
• 摩尔折射率: 80.2529 cm^3
• 极化性: 31.69446 Å^3
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.033

产品相关信息

• 纯度: 95%