[2-(4-chlorophenyl)ethyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 310919
• 分子式: C14H15ClN2
• 平均质量: 246.7353
• 单一同位素质量: 246.09237617
• SMILES: n1ccc(CNCCc2ccc(Cl)cc2)cc1
• Canonical SMILES: Clc1ccc(cc1)CCNCc1ccncc1
• InChI: InChI=1S/C14H15ClN2/c15-14-3-1-12(2-4-14)5-10-17-11-13-6-8-16-9-7-13/h1-4,6-9,17H,5,10-11H2
• InChIKey: LUNHCCVXOZOINB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-chlorophenyl)ethyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [2-(4-chlorophenyl)ethyl](pyridin-4-ylmethyl)amine
• 别名: 2-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)ethanamine

登记号

• CAS号: 113248-70-7
• MDL号: MFCD01135475

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.24251458
• LogD (pH = 7.4): 0.8542674
• Log P: 2.9311013
• 摩尔折射率: 71.3215 cm^3
• 极化性: 27.858936 Å^3
• 极化表面积: 24.92 Å^2