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

• ChemBase编号: 124817
• 分子式: C14H18N2
• 平均质量: 214.30612
• 单一同位素质量: 214.14699859
• SMILES: n1(c(cc(c1C)CNC)C)c1ccccc1
• Canonical SMILES: CNCc1cc(n(c1C)c1ccccc1)C
• InChI: InChI=1S/C14H18N2/c1-11-9-13(10-15-3)12(2)16(11)14-7-5-4-6-8-14/h4-9,15H,10H2,1-3H3
• InChIKey: GACAYHPMVNHLIB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162219170
• PubChem CID: 43090175

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -1.3838798
• LogD (pH = 7.4): -0.12814024
• Log P: 2.1163
• 摩尔折射率: 79.3578 cm^3
• 极化性: 27.135895 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