(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amine

• ChemBase编号: 312685
• 分子式: C12H13N
• 平均质量: 171.23832
• 单一同位素质量: 171.10479942
• SMILES: C(#CCNCC=C)c1ccccc1
• Canonical SMILES: C=CCNCC#Cc1ccccc1
• InChI: InChI=1S/C12H13N/c1-2-10-13-11-6-9-12-7-4-3-5-8-12/h2-5,7-8,13H,1,10-11H2
• InChIKey: KPEAJUQUCTYDHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amine
• IUPAC传统名: (3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amine
• 别名: N-(3-phenyl-2-propyn-1-yl)-2-propen-1-amine

登记号

• CAS号: 98729-78-3
• MDL号: MFCD07406324

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.27226397
• LogD (pH = 7.4): 2.006386
• Log P: 2.7366884
• 摩尔折射率: 54.1006 cm^3
• 极化性: 21.637897 Å^3
• 极化表面积: 12.03 Å^2