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

• ChemBase编号: 311649
• 分子式: C16H23NO
• 平均质量: 245.35992
• 单一同位素质量: 245.17796436
• SMILES: C1(=CCCCC1)CCNCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNCCC1=CCCCC1
• InChI: InChI=1S/C16H23NO/c1-18-16-9-7-15(8-10-16)13-17-12-11-14-5-3-2-4-6-14/h5,7-10,17H,2-4,6,11-13H2,1H3
• InChIKey: XFIYFOQIPWAJAD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 356537-08-1
• MDL号: MFCD03211044

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.24664506
• LogD (pH = 7.4): 1.1374606
• Log P: 3.449242
• 摩尔折射率: 77.0422 cm^3
• 极化性: 30.01742 Å^3
• 极化表面积: 21.26 Å^2