(pentan-3-yl)[(3-phenoxyphenyl)methyl]amine

• ChemBase编号: 311332
• 分子式: C18H23NO
• 平均质量: 269.38132
• 单一同位素质量: 269.17796436
• SMILES: O(c1cc(CNC(CC)CC)ccc1)c1ccccc1
• Canonical SMILES: CCC(NCc1cccc(c1)Oc1ccccc1)CC
• InChI: InChI=1S/C18H23NO/c1-3-16(4-2)19-14-15-9-8-12-18(13-15)20-17-10-6-5-7-11-17/h5-13,16,19H,3-4,14H2,1-2H3
• InChIKey: NUUSTZJMYNQLQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (pentan-3-yl)[(3-phenoxyphenyl)methyl]amine
• IUPAC传统名: pentan-3-yl[(3-phenoxyphenyl)methyl]amine
• 别名: (1-ethylpropyl)(3-phenoxybenzyl)amine

登记号

• CAS号: 423734-02-5
• MDL号: MFCD02212063

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.6340415
• LogD (pH = 7.4): 2.3746634
• Log P: 4.8503094
• 摩尔折射率: 83.7622 cm^3
• 极化性: 33.302567 Å^3
• 极化表面积: 21.26 Å^2