(3-phenylprop-2-yn-1-yl)(propyl)amine

• ChemBase编号: 312595
• 分子式: C12H15N
• 平均质量: 173.2542
• 单一同位素质量: 173.12044949
• SMILES: C(#CCNCCC)c1ccccc1
• Canonical SMILES: CCCNCC#Cc1ccccc1
• InChI: InChI=1S/C12H15N/c1-2-10-13-11-6-9-12-7-4-3-5-8-12/h3-5,7-8,13H,2,10-11H2,1H3
• InChIKey: YWJIRTMAFSRUID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-phenylprop-2-yn-1-yl)(propyl)amine
• IUPAC传统名: (3-phenylprop-2-yn-1-yl)(propyl)amine
• 别名: (3-phenyl-2-propyn-1-yl)propylamine

登记号

• CAS号: 889949-70-6
• MDL号: MFCD07405857

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.11158943
• LogD (pH = 7.4): 1.4166805
• Log P: 2.884769
• 摩尔折射率: 54.2105 cm^3
• 极化性: 21.86653 Å^3
• 极化表面积: 12.03 Å^2