[2-(3-ethylphenoxy)ethyl](methyl)amine

• ChemBase编号: 312586
• 分子式: C11H17NO
• 平均质量: 179.25878
• 单一同位素质量: 179.13101417
• SMILES: c1c(OCCNC)cccc1CC
• Canonical SMILES: CNCCOc1cccc(c1)CC
• InChI: InChI=1S/C11H17NO/c1-3-10-5-4-6-11(9-10)13-8-7-12-2/h4-6,9,12H,3,7-8H2,1-2H3
• InChIKey: AUXIFTJSGZNJLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3-ethylphenoxy)ethyl](methyl)amine
• IUPAC传统名: [2-(3-ethylphenoxy)ethyl](methyl)amine
• 别名: 2-(3-ethylphenoxy)-N-methylethanamine

登记号

• MDL号: MFCD08691971

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.7657405
• LogD (pH = 7.4): 0.31871593
• Log P: 2.409161
• 摩尔折射率: 54.8878 cm^3
• 极化性: 21.683163 Å^3
• 极化表面积: 21.26 Å^2