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

• ChemBase编号: 311653
• 分子式: C15H20ClN
• 平均质量: 249.779
• 单一同位素质量: 249.12842733
• SMILES: C1(=CCCCC1)CCNCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CNCCC1=CCCCC1
• InChI: InChI=1S/C15H20ClN/c16-15-8-6-14(7-9-15)12-17-11-10-13-4-2-1-3-5-13/h4,6-9,17H,1-3,5,10-12H2
• InChIKey: FDVZEDBPEOPECS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 356532-23-5
• MDL号: MFCD03210855

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.0129809
• LogD (pH = 7.4): 1.9438136
• Log P: 4.210958
• 摩尔折射率: 75.3838 cm^3
• 极化性: 29.337708 Å^3
• 极化表面积: 12.03 Å^2