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

• ChemBase编号: 308562
• 分子式: C14H16N2
• 平均质量: 212.29024
• 单一同位素质量: 212.13134852
• SMILES: c1(cc(c(cc1)C)C)C(c1cnccc1)N
• Canonical SMILES: NC(c1ccc(c(c1)C)C)c1cccnc1
• InChI: InChI=1S/C14H16N2/c1-10-5-6-12(8-11(10)2)14(15)13-4-3-7-16-9-13/h3-9,14H,15H2,1-2H3
• InChIKey: DINRZSVVJYLCDX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1015846-84-0
• MDL号: MFCD09902268

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.15428993
• LogD (pH = 7.4): 1.286394
• Log P: 2.6924248
• 摩尔折射率: 66.7397 cm^3
• 极化性: 25.968023 Å^3
• 极化表面积: 38.91 Å^2