N-[(2-methoxyphenyl)methyl]-2-methylcyclohexan-1-amine

• ChemBase编号: 310979
• 分子式: C15H23NO
• 平均质量: 233.34922
• 单一同位素质量: 233.17796436
• SMILES: N(Cc1c(OC)cccc1)C1C(C)CCCC1
• Canonical SMILES: COc1ccccc1CNC1CCCCC1C
• InChI: InChI=1S/C15H23NO/c1-12-7-3-5-9-14(12)16-11-13-8-4-6-10-15(13)17-2/h4,6,8,10,12,14,16H,3,5,7,9,11H2,1-2H3
• InChIKey: FYWXKQKJNZOYEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-2-methylcyclohexan-1-amine
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-2-methylcyclohexan-1-amine
• 别名: (2-methoxybenzyl)(2-methylcyclohexyl)amine

登记号

• CAS号: 355382-41-1
• MDL号: MFCD01135594

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.3429021
• LogD (pH = 7.4): 1.2954193
• Log P: 3.5381668
• 摩尔折射率: 71.255 cm^3
• 极化性: 28.4052 Å^3
• 极化表面积: 21.26 Å^2