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

• ChemBase编号: 312654
• 分子式: C12H19NO
• 平均质量: 193.28536
• 单一同位素质量: 193.14666423
• SMILES: c1(c(ccc(c1)C)OCCNCC)C
• Canonical SMILES: CCNCCOc1ccc(cc1C)C
• InChI: InChI=1S/C12H19NO/c1-4-13-7-8-14-12-6-5-10(2)9-11(12)3/h5-6,9,13H,4,7-8H2,1-3H3
• InChIKey: KGLVALGKKVYSMS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08691990

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.35361663
• LogD (pH = 7.4): 0.64853823
• Log P: 2.834822
• 摩尔折射率: 60.0766 cm^3
• 极化性: 23.45056 Å^3
• 极化表面积: 21.26 Å^2