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

• ChemBase编号: 124818
• 分子式: C16H22N2
• 平均质量: 242.35928
• 单一同位素质量: 242.17829871
• SMILES: n1(c(cc(c1C)CNC(C)C)C)c1ccccc1
• Canonical SMILES: CC(NCc1cc(n(c1C)c1ccccc1)C)C
• InChI: InChI=1S/C16H22N2/c1-12(2)17-11-15-10-13(3)18(14(15)4)16-8-6-5-7-9-16/h5-10,12,17H,11H2,1-4H3
• InChIKey: VEROPWZWUKHGHV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162219171
• PubChem CID: 43090157

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.6599612
• LogD (pH = 7.4): 0.4679869
• Log P: 2.8719
• 摩尔折射率: 88.5252 cm^3
• 极化性: 30.829834 Å^3
• 极化表面积: 16.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true