[2-amino-1-(3-methylthiophen-2-yl)ethyl]dimethylamine

• ChemBase编号: 308083
• 分子式: C9H16N2S
• 平均质量: 184.30174
• 单一同位素质量: 184.10341952
• SMILES: c1(C(N(C)C)CN)c(ccs1)C
• Canonical SMILES: NCC(c1sccc1C)N(C)C
• InChI: InChI=1S/C9H16N2S/c1-7-4-5-12-9(7)8(6-10)11(2)3/h4-5,8H,6,10H2,1-3H3
• InChIKey: XSHCJTMLKPDFJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-amino-1-(3-methylthiophen-2-yl)ethyl]dimethylamine
• IUPAC传统名: [2-amino-1-(3-methylthiophen-2-yl)ethyl]dimethylamine
• 别名: N~1~,N~1~-dimethyl-1-(3-methyl-2-thienyl)-1,2-ethanediamine

登记号

• CAS号: 954573-16-1
• MDL号: MFCD09742354

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.4764
• LogD (pH = 7.4): -0.17186405
• Log P: 1.6037287
• 摩尔折射率: 54.1518 cm^3
• 极化性: 21.153631 Å^3
• 极化表面积: 29.26 Å^2