N-[(2,4-dimethoxyphenyl)methyl]-2-methylcyclohexan-1-amine

• ChemBase编号: 311014
• 分子式: C16H25NO2
• 平均质量: 263.3752
• 单一同位素质量: 263.18852905
• SMILES: c1(c(cc(cc1)OC)OC)CNC1C(C)CCCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC1CCCCC1C
• InChI: InChI=1S/C16H25NO2/c1-12-6-4-5-7-15(12)17-11-13-8-9-14(18-2)10-16(13)19-3/h8-10,12,15,17H,4-7,11H2,1-3H3
• InChIKey: XQVGEFBUWFDHKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-2-methylcyclohexan-1-amine
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-2-methylcyclohexan-1-amine
• 别名: (2,4-dimethoxybenzyl)(2-methylcyclohexyl)amine

登记号

• CAS号: 355382-76-2
• MDL号: MFCD01135721

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19430098
• LogD (pH = 7.4): 1.2114354
• Log P: 3.3804955
• 摩尔折射率: 77.7182 cm^3
• 极化性: 30.898651 Å^3
• 极化表面积: 30.49 Å^2