[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amine

• ChemBase编号: 312593
• 分子式: C9H16N2S
• 平均质量: 184.30174
• 单一同位素质量: 184.10341952
• SMILES: c1(cscc1)CNCCN(C)C
• Canonical SMILES: CN(CCNCc1cscc1)C
• InChI: InChI=1S/C9H16N2S/c1-11(2)5-4-10-7-9-3-6-12-8-9/h3,6,8,10H,4-5,7H2,1-2H3
• InChIKey: AQFCIMZHLZBDBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amine
• IUPAC传统名: [2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amine
• 别名: N,N-dimethyl-N'-(3-thienylmethyl)-1,2-ethanediamine

登记号

• CAS号: 892593-13-4
• MDL号: MFCD07411620

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.9374266
• LogD (pH = 7.4): -0.46120888
• Log P: 1.3306811
• 摩尔折射率: 54.4309 cm^3
• 极化性: 21.236156 Å^3
• 极化表面积: 15.27 Å^2