2-methyl-2-[(thiophen-3-ylmethyl)amino]propan-1-ol

• ChemBase编号: 312490
• 分子式: C9H15NOS
• 平均质量: 185.2865
• 单一同位素质量: 185.08743511
• SMILES: c1(cscc1)CNC(CO)(C)C
• Canonical SMILES: OCC(NCc1cscc1)(C)C
• InChI: InChI=1S/C9H15NOS/c1-9(2,7-11)10-5-8-3-4-12-6-8/h3-4,6,10-11H,5,7H2,1-2H3
• InChIKey: PRUXABXVMAJSRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-[(thiophen-3-ylmethyl)amino]propan-1-ol
• IUPAC传统名: 2-methyl-2-[(thiophen-3-ylmethyl)amino]propan-1-ol
• 别名: 2-methyl-2-[(3-thienylmethyl)amino]-1-propanol

登记号

• CAS号: 892592-48-2
• MDL号: MFCD07411590

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.73525
• LogD (pH = 7.4): -0.2902616
• Log P: 1.3190863
• 摩尔折射率: 51.7611 cm^3
• 极化性: 20.326303 Å^3
• 极化表面积: 32.26 Å^2