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

• ChemBase编号: 124820
• 分子式: C15H20N2O
• 平均质量: 244.3321
• 单一同位素质量: 244.15756327
• SMILES: n1(c(cc(c1C)CNC)C)c1c(OC)cccc1
• Canonical SMILES: CNCc1cc(n(c1C)c1ccccc1OC)C
• InChI: InChI=1S/C15H20N2O/c1-11-9-13(10-16-3)12(2)17(11)14-7-5-6-8-15(14)18-4/h5-9,16H,10H2,1-4H3
• InChIKey: UHCOESCUPJMSEK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162219173
• PubChem CID: 50850667

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.6360655
• LogD (pH = 7.4): -0.37860188
• Log P: 1.8636
• 摩尔折射率: 85.821 cm^3
• 极化性: 29.607689 Å^3
• 极化表面积: 26.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true