2-methyl-2-[(pyridin-4-ylmethyl)amino]propan-1-ol

• ChemBase编号: 312202
• 分子式: C10H16N2O
• 平均质量: 180.24684
• 单一同位素质量: 180.12626314
• SMILES: N(C(CO)(C)C)Cc1ccncc1
• Canonical SMILES: OCC(NCc1ccncc1)(C)C
• InChI: InChI=1S/C10H16N2O/c1-10(2,8-13)12-7-9-3-5-11-6-4-9/h3-6,12-13H,7-8H2,1-2H3
• InChIKey: TZDUZQUTTIZESH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-[(pyridin-4-ylmethyl)amino]propan-1-ol
• IUPAC传统名: 2-methyl-2-[(pyridin-4-ylmethyl)amino]propan-1-ol
• 别名: 2-methyl-2-[(4-pyridinylmethyl)amino]-1-propanol

登记号

• CAS号: 869942-15-4
• MDL号: MFCD07404092

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.738332
• LogD (pH = 7.4): -1.2999697
• Log P: 0.3209719
• 摩尔折射率: 52.4984 cm^3
• 极化性: 20.780094 Å^3
• 极化表面积: 45.15 Å^2