(butan-2-yl)[(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 312600
• 分子式: C10H17NS
• 平均质量: 183.31368
• 单一同位素质量: 183.10817055
• SMILES: c1(c(ccs1)C)CNC(CC)C
• Canonical SMILES: CCC(NCc1sccc1C)C
• InChI: InChI=1S/C10H17NS/c1-4-9(3)11-7-10-8(2)5-6-12-10/h5-6,9,11H,4,7H2,1-3H3
• InChIKey: NUDFKGPGTCEWRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: [(3-methylthiophen-2-yl)methyl](sec-butyl)amine
• 别名: N-[(3-methyl-2-thienyl)methyl]-2-butanamine

登记号

• CAS号: 869942-29-0
• MDL号: MFCD04578645

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.05698818
• LogD (pH = 7.4): 0.99726564
• Log P: 3.2538028
• 摩尔折射率: 54.9285 cm^3
• 极化性: 21.473232 Å^3
• 极化表面积: 12.03 Å^2