(4-methylphenyl)(pyridin-4-yl)methanamine

• ChemBase编号: 306697
• 分子式: C13H14N2
• 平均质量: 198.26366
• 单一同位素质量: 198.11569846
• SMILES: C(c1ccc(cc1)C)(c1ccncc1)N
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)N
• InChI: InChI=1S/C13H14N2/c1-10-2-4-11(5-3-10)13(14)12-6-8-15-9-7-12/h2-9,13H,14H2,1H3
• InChIKey: AYXZNLMVLLGRKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-methylphenyl)(pyridin-4-yl)methanamine
• IUPAC传统名: (4-methylphenyl)(pyridin-4-yl)methanamine
• 别名: 1-(4-methylphenyl)-1-pyridin-4-ylmethanamine

登记号

• MDL号: MFCD08445806

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.69182265
• LogD (pH = 7.4): 0.7053015
• Log P: 2.1790035
• 摩尔折射率: 61.6985 cm^3
• 极化性: 24.20213 Å^3
• 极化表面积: 38.91 Å^2