N-[(4-methoxy-2,5-dimethylphenyl)methyl]cyclohexanamine

• ChemBase编号: 310917
• 分子式: C16H25NO
• 平均质量: 247.3758
• 单一同位素质量: 247.19361443
• SMILES: c1(cc(c(cc1C)OC)C)CNC1CCCCC1
• Canonical SMILES: COc1cc(C)c(cc1C)CNC1CCCCC1
• InChI: InChI=1S/C16H25NO/c1-12-10-16(18-3)13(2)9-14(12)11-17-15-7-5-4-6-8-15/h9-10,15,17H,4-8,11H2,1-3H3
• InChIKey: QKPXHXPLAWJIAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxy-2,5-dimethylphenyl)methyl]cyclohexanamine
• IUPAC传统名: N-[(4-methoxy-2,5-dimethylphenyl)methyl]cyclohexanamine
• 别名: N-(4-methoxy-2,5-dimethylbenzyl)cyclohexanamine

登记号

• CAS号: 356091-93-5
• MDL号: MFCD01468906

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9759531
• LogD (pH = 7.4): 1.5958275
• Log P: 4.2000365
• 摩尔折射率: 76.8658 cm^3
• 极化性: 30.092154 Å^3
• 极化表面积: 21.26 Å^2