[3-(3,5-dimethylphenoxy)propyl](methyl)amine

• ChemBase编号: 312410
• 分子式: C12H19NO
• 平均质量: 193.28536
• 单一同位素质量: 193.14666423
• SMILES: c1(cc(cc(c1)C)C)OCCCNC
• Canonical SMILES: CNCCCOc1cc(C)cc(c1)C
• InChI: InChI=1S/C12H19NO/c1-10-7-11(2)9-12(8-10)14-6-4-5-13-3/h7-9,13H,4-6H2,1-3H3
• InChIKey: DKEZRTKRWTWEOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3,5-dimethylphenoxy)propyl](methyl)amine
• IUPAC传统名: [3-(3,5-dimethylphenoxy)propyl](methyl)amine
• 别名: 3-(3,5-dimethylphenoxy)-N-methyl-1-propanamine

登记号

• CAS号: 915921-52-7
• MDL号: MFCD08691915

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): -0.055825137
• Log P: 2.5379736
• 摩尔折射率: 60.1934 cm^3
• 极化性: 23.450434 Å^3
• 极化表面积: 21.26 Å^2