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

• ChemBase编号: 311642
• 分子式: C15H27N
• 平均质量: 221.38158
• 单一同位素质量: 221.21434987
• SMILES: C1(=CCCCC1)CCNCC1CCCCC1
• Canonical SMILES: C1CCC(CC1)CNCCC1=CCCCC1
• InChI: InChI=1S/C15H27N/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h7,15-16H,1-6,8-13H2
• InChIKey: TWUKNQAZFDORMZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 356540-21-1
• MDL号: MFCD03211375

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.7581107
• LogD (pH = 7.4): 0.9657377
• Log P: 3.9967234
• 摩尔折射率: 71.7114 cm^3
• 极化性: 28.246042 Å^3
• 极化表面积: 12.03 Å^2