(butan-2-yl)[(2-methylphenyl)methyl]amine

• ChemBase编号: 307894
• 分子式: C12H19N
• 平均质量: 177.28596
• 单一同位素质量: 177.15174961
• SMILES: c1(CNC(CC)C)c(C)cccc1
• Canonical SMILES: CCC(NCc1ccccc1C)C
• InChI: InChI=1S/C12H19N/c1-4-11(3)13-9-12-8-6-5-7-10(12)2/h5-8,11,13H,4,9H2,1-3H3
• InChIKey: GBGHSGWPPGNEAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)[(2-methylphenyl)methyl]amine
• IUPAC传统名: [(2-methylphenyl)methyl](sec-butyl)amine
• 别名: N-(2-methylbenzyl)butan-2-amine

登记号

• CAS号: 893590-54-0
• MDL号: MFCD07407726

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.119639866
• LogD (pH = 7.4): 0.78704095
• Log P: 3.3409214
• 摩尔折射率: 58.0386 cm^3
• 极化性: 22.902653 Å^3
• 极化表面积: 12.03 Å^2