(1-methoxypropan-2-yl)[(3-methylphenyl)methyl]amine

• ChemBase编号: 311002
• 分子式: C12H19NO
• 平均质量: 193.28536
• 单一同位素质量: 193.14666423
• SMILES: N(Cc1cc(ccc1)C)C(COC)C
• Canonical SMILES: COCC(NCc1cccc(c1)C)C
• InChI: InChI=1S/C12H19NO/c1-10-5-4-6-12(7-10)8-13-11(2)9-14-3/h4-7,11,13H,8-9H2,1-3H3
• InChIKey: GKPUKIMRCPIANO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methoxypropan-2-yl)[(3-methylphenyl)methyl]amine
• IUPAC传统名: (1-methoxypropan-2-yl)[(3-methylphenyl)methyl]amine
• 别名: (2-methoxy-1-methylethyl)(3-methylbenzyl)amine

登记号

• CAS号: 356092-84-7
• MDL号: MFCD01469254

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.7025911
• LogD (pH = 7.4): 0.60488045
• Log P: 2.4146156
• 摩尔折射率: 59.8095 cm^3
• 极化性: 23.542933 Å^3
• 极化表面积: 21.26 Å^2