(prop-2-en-1-yl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 312469
• 分子式: C9H12N2
• 平均质量: 148.20498
• 单一同位素质量: 148.10004839
• SMILES: n1cc(CNCC=C)ccc1
• Canonical SMILES: C=CCNCc1cccnc1
• InChI: InChI=1S/C9H12N2/c1-2-5-10-7-9-4-3-6-11-8-9/h2-4,6,8,10H,1,5,7H2
• InChIKey: XDFBNOXCMYOAPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (prop-2-en-1-yl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: prop-2-en-1-yl(pyridin-3-ylmethyl)amine
• 别名: N-(3-pyridinylmethyl)-2-propen-1-amine

登记号

• CAS号: 873407-11-5
• MDL号: MFCD07406235

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.8378217
• LogD (pH = 7.4): -0.20542827
• Log P: 1.0451721
• 摩尔折射率: 46.3118 cm^3
• 极化性: 18.110199 Å^3
• 极化表面积: 24.92 Å^2