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

• ChemBase编号: 312463
• 分子式: C12H17NO
• 平均质量: 191.26948
• 单一同位素质量: 191.13101417
• SMILES: c1(c(OCC=C)cccc1)CNCC
• Canonical SMILES: C=CCOc1ccccc1CNCC
• InChI: InChI=1S/C12H17NO/c1-3-9-14-12-8-6-5-7-11(12)10-13-4-2/h3,5-8,13H,1,4,9-10H2,2H3
• InChIKey: LZCOKEQOUABIRT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 869942-52-9
• MDL号: MFCD04564513

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.63073355
• LogD (pH = 7.4): 0.73847264
• Log P: 2.461981
• 摩尔折射率: 59.6805 cm^3
• 极化性: 23.371721 Å^3
• 极化表面积: 21.26 Å^2