[2-(cyclohex-1-en-1-yl)ethyl][(2-methylphenyl)methyl]amine

• ChemBase编号: 311662
• 分子式: C16H23N
• 平均质量: 229.36052
• 单一同位素质量: 229.18304974
• SMILES: C1(=CCCCC1)CCNCc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1CNCCC1=CCCCC1
• InChI: InChI=1S/C16H23N/c1-14-7-5-6-10-16(14)13-17-12-11-15-8-3-2-4-9-15/h5-8,10,17H,2-4,9,11-13H2,1H3
• InChIKey: OSVQHCJYCVPPKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(cyclohex-1-en-1-yl)ethyl][(2-methylphenyl)methyl]amine
• IUPAC传统名: [2-(cyclohex-1-en-1-yl)ethyl][(2-methylphenyl)methyl]amine
• 别名: (2-cyclohex-1-en-1-ylethyl)(2-methylbenzyl)amine

登记号

• CAS号: 356531-13-0
• MDL号: MFCD03210723

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.9066539
• LogD (pH = 7.4): 1.6804172
• Log P: 4.1203346
• 摩尔折射率: 75.6202 cm^3
• 极化性: 29.314999 Å^3
• 极化表面积: 12.03 Å^2