N,N-bis-(phthalimidopropyl)-N-octylamine | 1221817-91-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异吲哚及其衍生物
• 英文名称: N,N-bis-(phthalimidopropyl)-N-octylamine
• CAS: 1221817-91-9
• 化学式: C₃₀H₃₇N₃O₄
• 分子量: 503.641
• InChiKey: UVBUFJZOFZGJGO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.02
• 重原子数：
  37.0
• 可旋转键数：
  15.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  78.0
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  1-溴辛烷 、 N,N-bis(phthalimidopropyl)amine 在 sodium carbonate 作用下， 以 乙醇 为溶剂， 反应 24.0h， 生成 N,N-bis-(phthalimidopropyl)-N-octylamine
  参考文献：
  名称：

  Polyamines. III. Spectroscopic properties of N,N-bis-(phthalimidopropyl)-N-octylamine and supramolecular interactions in its crystals

  摘要：

  A new derivative of polyamine, N,N-bis-(phthalimidopropyl)-N-octylamine has been synthesized and its structure studied by X-ray diffraction, FTIR, (1)H and (13)C NMR spectroscopy. The B3LYP and DFT calculations have been carried out. The molecular conformation of N,N-bis-(phthalimidopropyI)-N-octylamine is folded and stabilized by an intramolecular C-H center dot center dot center dot O hydrogen bond. A close similarity to the conformation of N,N-bis-(phthalimidopropyl)-N-propylamine has been found. The both molecules differ by the length of the saturated chains on the N-amine atom. The long N-octyl chain substituent gives rise to the supramolecular structure which is different to that one formed by the N-propyl derivative. The supramolecular structure is driven by weak C-H center dot center dot center dot O and pi center dot center dot center dot pi interactions. The optimized bond lengths as well as bond angles for N,N-bis-(phthalimidopropyI)-N-octylamine calculated by B3LYP/6-31G(d,p) approach are compared with the X-ray data. The screening constants for (13)C and (1)H atoms have been calculated by the GIAO/B3LYP/6-31G(d,p) approach and analyzed. Linear correlations between the experimental (1)H and (13)C chemical shifts and the computed screening constants have been obtained. (C) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2009.12.034