[2-(3,5-dimethylphenoxy)ethyl](ethyl)amine

• ChemBase编号: 312439
• 分子式: C12H19NO
• 平均质量: 193.28536
• 单一同位素质量: 193.14666423
• SMILES: c1(cc(cc(c1)C)C)OCCNCC
• Canonical SMILES: CCNCCOc1cc(C)cc(c1)C
• InChI: InChI=1S/C12H19NO/c1-4-13-5-6-14-12-8-10(2)7-11(3)9-12/h7-9,13H,4-6H2,1-3H3
• InChIKey: WOUGKEOMYCTBFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-dimethylphenoxy)ethyl](ethyl)amine
• IUPAC传统名: [2-(3,5-dimethylphenoxy)ethyl](ethyl)amine
• 别名: 2-(3,5-dimethylphenoxy)-N-ethylethanamine

登记号

• MDL号: MFCD08691927

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.35135308
• LogD (pH = 7.4): 0.6659092
• Log P: 2.834822
• 摩尔折射率: 60.0766 cm^3
• 极化性: 23.450375 Å^3
• 极化表面积: 21.26 Å^2