[2-(2,4-dimethylphenoxy)ethyl](methyl)amine

• ChemBase编号: 312266
• 分子式: C11H17NO
• 平均质量: 179.25878
• 单一同位素质量: 179.13101417
• SMILES: c1(c(ccc(c1)C)OCCNC)C
• Canonical SMILES: CNCCOc1ccc(cc1C)C
• InChI: InChI=1S/C11H17NO/c1-9-4-5-11(10(2)8-9)13-7-6-12-3/h4-5,8,12H,6-7H2,1-3H3
• InChIKey: VKPQWPROAMZZCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2,4-dimethylphenoxy)ethyl](methyl)amine
• IUPAC传统名: [2-(2,4-dimethylphenoxy)ethyl](methyl)amine
• 别名: 2-(2,4-dimethylphenoxy)-N-methylethanamine

登记号

• CAS号: 91339-51-4
• MDL号: MFCD08691877

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.70015424
• LogD (pH = 7.4): 0.36607265
• Log P: 2.478014
• 摩尔折射率: 55.328 cm^3
• 极化性: 21.604408 Å^3
• 极化表面积: 21.26 Å^2