(2,4-dimethylphenyl)(pyridin-3-yl)methanamine

• ChemBase编号: 308454
• 分子式: C14H16N2
• 平均质量: 212.29024
• 单一同位素质量: 212.13134852
• SMILES: c1(C(c2cnccc2)N)c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)C(c1cccnc1)N
• InChI: InChI=1S/C14H16N2/c1-10-5-6-13(11(2)8-10)14(15)12-4-3-7-16-9-12/h3-9,14H,15H2,1-2H3
• InChIKey: QOHALTHZRRBJAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,4-dimethylphenyl)(pyridin-3-yl)methanamine
• IUPAC传统名: (2,4-dimethylphenyl)(pyridin-3-yl)methanamine
• 别名: 1-(2,4-dimethylphenyl)-1-(3-pyridinyl)methanamine

登记号

• CAS号: 1017470-56-2
• MDL号: MFCD09902269

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.14514752
• LogD (pH = 7.4): 1.3103684
• Log P: 2.6924248
• 摩尔折射率: 66.7397 cm^3
• 极化性: 25.968403 Å^3
• 极化表面积: 38.91 Å^2