ethyl[2-(3-methylphenoxy)ethyl]amine

• ChemBase编号: 312330
• 分子式: C11H17NO
• 平均质量: 179.25878
• 单一同位素质量: 179.13101417
• SMILES: c1c(OCCNCC)cccc1C
• Canonical SMILES: CCNCCOc1cccc(c1)C
• InChI: InChI=1S/C11H17NO/c1-3-12-7-8-13-11-6-4-5-10(2)9-11/h4-6,9,12H,3,7-8H2,1-2H3
• InChIKey: PPYRVRRMYRNNML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[2-(3-methylphenoxy)ethyl]amine
• IUPAC传统名: ethyl[2-(3-methylphenoxy)ethyl]amine
• 别名: N-ethyl-2-(3-methylphenoxy)ethanamine

登记号

• CAS号: 915924-03-7
• MDL号: MFCD08691900

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.86437625
• LogD (pH = 7.4): 0.15548149
• Log P: 2.3214004
• 摩尔折射率: 55.0354 cm^3
• 极化性: 21.684027 Å^3
• 极化表面积: 21.26 Å^2