[3-(2,6-dimethylphenoxy)propyl](methyl)amine

• ChemBase编号: 312531
• 分子式: C12H19NO
• 平均质量: 193.28536
• 单一同位素质量: 193.14666423
• SMILES: c1(c(cccc1C)C)OCCCNC
• Canonical SMILES: CNCCCOc1c(C)cccc1C
• InChI: InChI=1S/C12H19NO/c1-10-6-4-7-11(2)12(10)14-9-5-8-13-3/h4,6-7,13H,5,8-9H2,1-3H3
• InChIKey: RDQDLPIZJMQZCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2,6-dimethylphenoxy)propyl](methyl)amine
• IUPAC传统名: [3-(2,6-dimethylphenoxy)propyl](methyl)amine
• 别名: 3-(2,6-dimethylphenoxy)-N-methyl-1-propanamine

登记号

• CAS号: 91553-71-8
• MDL号: MFCD08691954

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.68555534
• LogD (pH = 7.4): -0.055825025
• Log P: 2.5379736
• 摩尔折射率: 60.1934 cm^3
• 极化性: 23.452152 Å^3
• 极化表面积: 21.26 Å^2