[(4-methylphenyl)methyl](prop-2-yn-1-yl)amine

• ChemBase编号: 312429
• 分子式: C11H13N
• 平均质量: 159.22762
• 单一同位素质量: 159.10479942
• SMILES: C(#C)CNCc1ccc(cc1)C
• Canonical SMILES: C#CCNCc1ccc(cc1)C
• InChI: InChI=1S/C11H13N/c1-3-8-12-9-11-6-4-10(2)5-7-11/h1,4-7,12H,8-9H2,2H3
• InChIKey: HXBIXZMNCWBMHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methylphenyl)methyl](prop-2-yn-1-yl)amine
• IUPAC传统名: [(4-methylphenyl)methyl](prop-2-yn-1-yl)amine
• 别名: (4-methylbenzyl)2-propyn-1-ylamine

登记号

• CAS号: 892594-94-4
• MDL号: MFCD07411827

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.5919444
• LogD (pH = 7.4): 1.049652
• Log P: 2.2730992
• 摩尔折射率: 51.9274 cm^3
• 极化性: 19.944641 Å^3
• 极化表面积: 12.03 Å^2