{[2-(3-methoxyphenyl)cyclohex-2-en-1-yl]methyl}dimethylamine

• ChemBase编号: 165698
• 分子式: C16H23NO
• 平均质量: 245.35992
• 单一同位素质量: 245.17796436
• SMILES: C1CCC(C(=C1)c1cc(ccc1)OC)CN(C)C
• Canonical SMILES: COc1cccc(c1)C1=CCCCC1CN(C)C
• InChI: InChI=1S/C16H23NO/c1-17(2)12-14-7-4-5-10-16(14)13-8-6-9-15(11-13)18-3/h6,8-11,14H,4-5,7,12H2,1-3H3
• InChIKey: NLNQAKPOVVMNEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-methoxyphenyl)cyclohex-2-en-1-yl]methyl}dimethylamine
• IUPAC传统名: {[2-(3-methoxyphenyl)cyclohex-2-en-1-yl]methyl}dimethylamine
• 别名: 2-(3-Methoxyphenyl)-N,N-dimethyl-2-cyclohexene-1-methanamine; 1,6-Dehydro Tramadol

登记号

• CAS号: 192384-41-1
• PubChem SID: 162259831
• PubChem CID: 22908336

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.12588875
• LogD (pH = 7.4): 0.999371
• Log P: 3.3007584
• 摩尔折射率: 77.6899 cm^3
• 极化性: 30.095736 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D230385

Tramadol (T712500) impurity.

参考文献

• Kmetec, V., et al.: J. Pharm. Biomed. Anal., 32, 1061 (2003)