tert-butyl[(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 312534
• 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(C)(C)C
• Canonical SMILES: Cc1ccsc1CNC(C)(C)C
• InChI: InChI=1S/C10H17NS/c1-8-5-6-12-9(8)7-11-10(2,3)4/h5-6,11H,7H2,1-4H3
• InChIKey: PZYCTPKZPFXTFM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 892581-28-1
• MDL号: MFCD07409505

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.17698452
• LogD (pH = 7.4): 0.8224145
• Log P: 3.011857
• 摩尔折射率: 55.0427 cm^3
• 极化性: 21.473232 Å^3
• 极化表面积: 12.03 Å^2