2-[(6-methylpyridin-3-yl)oxy]-2-phenylethan-1-amine

• ChemBase编号: 808894
• 分子式: C14H16N2O
• 平均质量: 228.28964
• 单一同位素质量: 228.12626314
• SMILES: NCC(c1ccccc1)Oc1cnc(cc1)C
• Canonical SMILES: NCC(c1ccccc1)Oc1ccc(nc1)C
• InChI: InChI=1S/C14H16N2O/c1-11-7-8-13(10-16-11)17-14(9-15)12-5-3-2-4-6-12/h2-8,10,14H,9,15H2,1H3
• InChIKey: OYBXURASKHFVSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-methylpyridin-3-yl)oxy]-2-phenylethan-1-amine
• IUPAC传统名: 2-[(6-methylpyridin-3-yl)oxy]-2-phenylethanamine
• 别名: 2-(6-METHYL-PYRIDIN-3-YLOXY)-2-PHENYL-ETHYLAMINE

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3956405
• LogD (pH = 7.4): 0.115431346
• Log P: 1.7165287
• 摩尔折射率: 67.1884 cm^3
• 极化性: 26.689398 Å^3
• 极化表面积: 48.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%