methyl[2-(2,3,6-trimethylphenoxy)ethyl]amine

• ChemBase编号: 312588
• 分子式: C12H19NO
• 平均质量: 193.28536
• 单一同位素质量: 193.14666423
• SMILES: c1(c(c(ccc1C)C)C)OCCNC
• Canonical SMILES: CNCCOc1c(C)ccc(c1C)C
• InChI: InChI=1S/C12H19NO/c1-9-5-6-10(2)12(11(9)3)14-8-7-13-4/h5-6,13H,7-8H2,1-4H3
• InChIKey: RTTLXBNDMMUNGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(2,3,6-trimethylphenoxy)ethyl]amine
• IUPAC传统名: methyl[2-(2,3,6-trimethylphenoxy)ethyl]amine
• 别名: N-methyl-2-(2,3,6-trimethylphenoxy)ethanamine

登记号

• CAS号: 915921-02-7
• MDL号: MFCD08691972

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.18697305
• LogD (pH = 7.4): 0.8778764
• Log P: 2.9914353
• 摩尔折射率: 60.3692 cm^3
• 极化性: 23.371782 Å^3
• 极化表面积: 21.26 Å^2