[(2-methylphenyl)methyl](propyl)amine

• ChemBase编号: 312380
• 分子式: C11H17N
• 平均质量: 163.25938
• 单一同位素质量: 163.13609955
• SMILES: c1(c(C)cccc1)CNCCC
• Canonical SMILES: CCCNCc1ccccc1C
• InChI: InChI=1S/C11H17N/c1-3-8-12-9-11-7-5-4-6-10(11)2/h4-7,12H,3,8-9H2,1-2H3
• InChIKey: FTQVVVUFLSQTNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methylphenyl)methyl](propyl)amine
• IUPAC传统名: [(2-methylphenyl)methyl](propyl)amine
• 别名: (2-methylbenzyl)propylamine

登记号

• CAS号: 807343-02-8
• MDL号: MFCD07410290

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.29247645
• LogD (pH = 7.4): 0.44066745
• Log P: 2.9243464
• 摩尔折射率: 53.6198 cm^3
• 极化性: 21.055687 Å^3
• 极化表面积: 12.03 Å^2