(propan-2-yl)[(1,2,5-trimethyl-1H-pyrrol-3-yl)methyl]amine

• ChemBase编号: 120849
• 分子式: C11H20N2
• 平均质量: 180.2899
• 单一同位素质量: 180.16264865
• SMILES: n1(c(c(cc1C)CNC(C)C)C)C
• Canonical SMILES: CC(NCc1cc(n(c1C)C)C)C
• InChI: InChI=1S/C11H20N2/c1-8(2)12-7-11-6-9(3)13(5)10(11)4/h6,8,12H,7H2,1-5H3
• InChIKey: SXRDQIXBDLFMCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (propan-2-yl)[(1,2,5-trimethyl-1H-pyrrol-3-yl)methyl]amine
• IUPAC传统名: isopropyl[(1,2,5-trimethylpyrrol-3-yl)methyl]amine
• 别名: N-((1,2,5-trimethyl-1H-pyrrol-3-yl)methyl)propan-2-amine

登记号

• PubChem SID: 162215202
• PubChem CID: 50850662

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -1.2034917
• LogD (pH = 7.4): -0.39979926
• Log P: 2.0076604
• 摩尔折射率: 58.4283 cm^3
• 极化性: 22.238226 Å^3
• 极化表面积: 16.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true