[2-(dimethylamino)ethyl][(5-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 312514
• 分子式: C10H18N2S
• 平均质量: 198.32832
• 单一同位素质量: 198.11906959
• SMILES: s1c(ccc1C)CNCCN(C)C
• Canonical SMILES: CN(CCNCc1ccc(s1)C)C
• InChI: InChI=1S/C10H18N2S/c1-9-4-5-10(13-9)8-11-6-7-12(2)3/h4-5,11H,6-8H2,1-3H3
• InChIKey: ZIUFETONSNKEIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(dimethylamino)ethyl][(5-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: [2-(dimethylamino)ethyl][(5-methylthiophen-2-yl)methyl]amine
• 别名: N,N-dimethyl-N'-[(5-methyl-2-thienyl)methyl]-1,2-ethanediamine

登记号

• CAS号: 892570-78-4
• MDL号: MFCD07410344

理论计算性质

• LogD (pH = 7.4): 0.3118996
• Log P: 2.1089814
• 摩尔折射率: 59.2713 cm^3
• 极化性: 23.001259 Å^3
• 极化表面积: 15.27 Å^2
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.1606082