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

• ChemBase编号: 310996
• 分子式: C15H18N2O
• 平均质量: 242.31622
• 单一同位素质量: 242.14191321
• SMILES: n1c(CNCCc2ccc(cc2)OC)cccc1
• Canonical SMILES: COc1ccc(cc1)CCNCc1ccccn1
• InChI: InChI=1S/C15H18N2O/c1-18-15-7-5-13(6-8-15)9-11-16-12-14-4-2-3-10-17-14/h2-8,10,16H,9,11-12H2,1H3
• InChIKey: KCYNLJVISFFUJX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 355382-90-0
• MDL号: MFCD01135775

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.645026
• LogD (pH = 7.4): 0.9760889
• Log P: 2.250857
• 摩尔折射率: 72.4577 cm^3
• 极化性: 28.53481 Å^3
• 极化表面积: 34.15 Å^2