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

• ChemBase编号: 311309
• 分子式: C17H21NO2
• 平均质量: 271.35414
• 单一同位素质量: 271.15722892
• SMILES: O(c1cc(CNC(COC)C)ccc1)c1ccccc1
• Canonical SMILES: COCC(NCc1cccc(c1)Oc1ccccc1)C
• InChI: InChI=1S/C17H21NO2/c1-14(13-19-2)18-12-15-7-6-10-17(11-15)20-16-8-4-3-5-9-16/h3-11,14,18H,12-13H2,1-2H3
• InChIKey: OKLVOSIUWRAEJX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 423737-88-6
• MDL号: MFCD02107007

理论计算性质

• LogD (pH = 7.4): 1.8045841
• Log P: 3.4014814
• 摩尔折射率: 81.0091 cm^3
• 极化性: 32.10614 Å^3
• 极化表面积: 30.49 Å^2
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.35177162