2-(4,5-dimethyl-1H-imidazol-1-yl)ethan-1-amine

• ChemBase编号: 309778
• 分子式: C7H13N3
• 平均质量: 139.19822
• 单一同位素质量: 139.11094743
• SMILES: n1cn(c(c1C)C)CCN
• Canonical SMILES: Cc1c(C)ncn1CCN
• InChI: InChI=1S/C7H13N3/c1-6-7(2)10(4-3-8)5-9-6/h5H,3-4,8H2,1-2H3
• InChIKey: BSBQVAZPNNEYRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,5-dimethyl-1H-imidazol-1-yl)ethan-1-amine
• IUPAC传统名: 2-(4,5-dimethylimidazol-1-yl)ethanamine
• 别名: 2-(4,5-dimethyl-1H-imidazol-1-yl)ethanamine

登记号

• MDL号: MFCD16789572

理论计算性质

• 摩尔折射率: 41.6005 cm^3
• 极化性: 15.797159 Å^3
• 极化表面积: 43.84 Å^2
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -4.3526754
• LogD (pH = 7.4): -2.7670321
• Log P: -0.38760045