bis-(4-nitro-benzyl)-amine; hydrochloride | 52917-22-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: bis-(4-nitro-benzyl)-amine; hydrochloride
• 英文别名: Bis-(4-nitro-benzyl)-amin; Hydrochlorid
• CAS: 52917-22-3
• 化学式: C₁₄H₁₃N₃O₄*ClH
• 分子量: 323.736
• InChiKey: OLMFQRJBOWTTTG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.21
• 重原子数：
  22.0
• 可旋转键数：
  6.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  98.31
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  bis-(4-nitro-benzyl)-amine; hydrochloride 在 ammonium hexafluorophosphate 作用下， 以 甲醇 为溶剂， 生成 Bis(4-nitrobenzyl)ammonium hexafluorophosphate
  参考文献：
  名称：

  Computationally forecasting the effect of dibenzylammonium substituents on pseudorotaxane formation with dibenzo[24]crown-8

  摘要：

  The ability to predict the relative stabilities of analogous pseudorotaxanes is essential for the synthetic chemist yet simplified computational forecasting approaches remain scarce. Consequently, ten [2]pseudorotaxanes have been assembled (from a series of para-substituted dibenzylammonium ions and dibenzo[24]crown-8) and their experimentally-determined stabilities correlated with two computational parameters closely related to complexation energy. The strongest relationship was obtained from density functional theory calculation of binding energy (R-2 = 0.92) while determination of the maximum surface electrostatic potential on the dibenzylammonium ions (a proxy indicator of complex stability) afforded comparable results (R-2 = 0.88) with great reduction in computational expense. (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2015.07.061
• 作为产物：
  描述：

  苯甲磺酰胺 在 盐酸 作用下， 生成 bis-(4-nitro-benzyl)-amine; hydrochloride
  参考文献：
  名称：

  Johson; Bailey, Journal of the American Chemical Society, 1916, vol. 38, p. 2144

  摘要：

  DOI：