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

• ChemBase编号: 311646
• 分子式: C12H21N
• 平均质量: 179.30184
• 单一同位素质量: 179.16739968
• SMILES: C1CC1CNCCC1=CCCCC1
• Canonical SMILES: C1CCC(=CC1)CCNCC1CC1
• InChI: InChI=1S/C12H21N/c1-2-4-11(5-3-1)8-9-13-10-12-6-7-12/h4,12-13H,1-3,5-10H2
• InChIKey: DHRJFLBQNLJEIM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 356539-58-7
• MDL号: MFCD03211317

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.5742333
• LogD (pH = 7.4): -0.30555308
• Log P: 2.6630175
• 摩尔折射率: 57.9084 cm^3
• 极化性: 22.705225 Å^3
• 极化表面积: 12.03 Å^2