[2-(cyclohex-1-en-1-yl)ethyl][(4-methylphenyl)methyl]amine

• ChemBase编号: 311640
• 分子式: C16H23N
• 平均质量: 229.36052
• 单一同位素质量: 229.18304974
• SMILES: C1(=CCCCC1)CCNCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CNCCC1=CCCCC1
• InChI: InChI=1S/C16H23N/c1-14-7-9-16(10-8-14)13-17-12-11-15-5-3-2-4-6-15/h5,7-10,17H,2-4,6,11-13H2,1H3
• InChIKey: YKKABOKSWPNSMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(cyclohex-1-en-1-yl)ethyl][(4-methylphenyl)methyl]amine
• IUPAC传统名: [2-(cyclohex-1-en-1-yl)ethyl][(4-methylphenyl)methyl]amine
• 别名: (2-cyclohex-1-en-1-ylethyl)(4-methylbenzyl)amine

登记号

• CAS号: 356530-85-3
• MDL号: MFCD03210673

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.9075585
• LogD (pH = 7.4): 1.6922894
• Log P: 4.1203346
• 摩尔折射率: 75.6202 cm^3
• 极化性: 29.314726 Å^3
• 极化表面积: 12.03 Å^2