2,4-diamino-6-(4'-methylbenzyl)-1,3,5-triazine | 925006-54-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三嗪类
• 英文名称: 2,4-diamino-6-(4'-methylbenzyl)-1,3,5-triazine
• 英文别名: 6-(4-Methylbenzyl)-1,3,5-triazine-2,4-diamine；6-[(4-methylphenyl)methyl]-1,3,5-triazine-2,4-diamine
• CAS: 925006-54-8
• 化学式: C₁₁H₁₃N₅
• 分子量: 215.258
• InChiKey: QAELVUSFMGVRHI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  90.7
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  对甲基苯乙腈 、 二聚氰胺 以90%的产率得到2,4-diamino-6-(4'-methylbenzyl)-1,3,5-triazine
  参考文献：
  名称：

  Supramolecular hydrogen-bonded 1D arrangement in the crystals of 2,4-diamino-6-benzyl-1,3,5-triazine and 2,4-diamino-6-(4′-methylbenzyl)-1,3,5-triazine

  摘要：

  Two crystals of triazine derivatives, 2.4-diamino-6-benzyl-1,3,5-triazine (1) and 2,4-diamino-6-(4'-methylbenzyl)-1,3,5-triazine (2), are synthesised by a direct reaction of cyanoguanidine with the respective cyanocompounds. The IR spectra of the compounds are very similar. in the crystals the molecules are interconnected by N-H center dot center dot center dot N hydrogen bonds forming one-dimensional hydrogen bonded polymer in 1 and three-dimensional hydrogen bonded network in 2. The arrangement of molecules in the crystal of 1 is denser than in 2 due to the pi-pi interactions between the pi-clouds of the aromatic triazine rings that are absent in the crystal of 2. The geometries of the molecules in the crystals have been compared with those obtained by ab-initio molecular orbital calculated results that represent the geometries of molecules in the gas-phase. (C) 2008 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2008.10.035

文献信息

• Supramolecular hydrogen-bonded 1D arrangement in the crystals of 2,4-diamino-6-benzyl-1,3,5-triazine and 2,4-diamino-6-(4′-methylbenzyl)-1,3,5-triazine
  作者：Jan Janczak、Ryszard Kubiak

  DOI：10.1016/j.molstruc.2008.10.035

  日期：2009.2

  Two crystals of triazine derivatives, 2.4-diamino-6-benzyl-1,3,5-triazine (1) and 2,4-diamino-6-(4'-methylbenzyl)-1,3,5-triazine (2), are synthesised by a direct reaction of cyanoguanidine with the respective cyanocompounds. The IR spectra of the compounds are very similar. in the crystals the molecules are interconnected by N-H center dot center dot center dot N hydrogen bonds forming one-dimensional hydrogen bonded polymer in 1 and three-dimensional hydrogen bonded network in 2. The arrangement of molecules in the crystal of 1 is denser than in 2 due to the pi-pi interactions between the pi-clouds of the aromatic triazine rings that are absent in the crystal of 2. The geometries of the molecules in the crystals have been compared with those obtained by ab-initio molecular orbital calculated results that represent the geometries of molecules in the gas-phase. (C) 2008 Elsevier B.V. All rights reserved.