{[1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methyl}(methyl)amine

• ChemBase编号: 120852
• 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)c1ccc(cc1)OC
• Canonical SMILES: CNCc1cc(n(c1C)c1ccc(cc1)OC)C
• InChI: InChI=1S/C15H20N2O/c1-11-9-13(10-16-3)12(2)17(11)14-5-7-15(18-4)8-6-14/h5-9,16H,10H2,1-4H3
• InChIKey: MKWACJCXQPTECA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methyl}(methyl)amine
• IUPAC传统名: {[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl}(methyl)amine
• 别名: {[1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methyl}(methyl)amine; 1-(1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl)-N-methylmethanamine

登记号

• MDL号: MFCD19691796
• PubChem SID: 162215205
• PubChem CID: 50850618

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.6365793
• LogD (pH = 7.4): -0.38083765
• Log P: 1.8636
• 摩尔折射率: 85.821 cm^3
• 极化性: 29.600203 Å^3
• 极化表面积: 26.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.716

产品相关信息

• 纯度: 95%