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

• ChemBase编号: 18968
• 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(c1ccncc1)N
• Canonical SMILES: NC(c1ccc(c(c1)C)C)c1ccncc1
• InChI: InChI=1S/C14H16N2/c1-10-3-4-13(9-11(10)2)14(15)12-5-7-16-8-6-12/h3-9,14H,15H2,1-2H3
• InChIKey: VCAMUPUERIVAPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3,4-dimethylphenyl)(pyridin-4-yl)methanamine
• IUPAC传统名: (3,4-dimethylphenyl)(pyridin-4-yl)methanamine
• 别名: C-(3,4-Dimethyl-phenyl)-C-pyridin-4-yl-methylamine

登记号

• MDL号: MFCD08445741
• PubChem SID: 160982275
• PubChem CID: 18524004

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.18895294
• LogD (pH = 7.4): 1.1862577
• Log P: 2.6924248
• 摩尔折射率: 66.7397 cm^3
• 极化性: 25.967714 Å^3
• 极化表面积: 38.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false