ethyl({[3-(prop-2-en-1-yloxy)phenyl]methyl})amine

• ChemBase编号: 312425
• 分子式: C12H17NO
• 平均质量: 191.26948
• 单一同位素质量: 191.13101417
• SMILES: C(=C)COc1cc(CNCC)ccc1
• Canonical SMILES: CCNCc1cccc(c1)OCC=C
• InChI: InChI=1S/C12H17NO/c1-3-8-14-12-7-5-6-11(9-12)10-13-4-2/h3,5-7,9,13H,1,4,8,10H2,2H3
• InChIKey: MODJGOSRLLDTTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[3-(prop-2-en-1-yloxy)phenyl]methyl})amine
• IUPAC传统名: ethyl({[3-(prop-2-en-1-yloxy)phenyl]methyl})amine
• 别名: N-[3-(allyloxy)benzyl]ethanamine

登记号

• CAS号: 869942-49-4
• MDL号: MFCD04524208

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.7238901
• LogD (pH = 7.4): 0.29535306
• Log P: 2.461981
• 摩尔折射率: 59.6805 cm^3
• 极化性: 23.371504 Å^3
• 极化表面积: 21.26 Å^2