N-acetyl-4-(2-propynyloxy)benzylamine | 943026-56-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: N-acetyl-4-(2-propynyloxy)benzylamine
• 英文别名: N-[[4-(2-Propyn-1-yloxy)phenyl]methyl]acetamide；N-[(4-prop-2-ynoxyphenyl)methyl]acetamide
• CAS: 943026-56-0
• 化学式: C₁₂H₁₃NO₂
• 分子量: 203.241
• InChiKey: IKJFKPRPOZAWAA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.33
• 重原子数：
  15.0
• 可旋转键数：
  4.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  38.33
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  N-acetyl-4-(2-propynyloxy)benzylamine 在 四甲基乙二胺 、 氧气 、 copper(l) chloride 作用下， 以 丙酮 为溶剂， 反应 72.0h， 以99%的产率得到1,6-bis(4-acetamidomethylphenoxy)-2,4-hexadiyne
  参考文献：
  名称：

  Solid State Polymerization of Diacetylenes with Amide Groups

  摘要：

  Two diacetylene derivatives (1, 2) carrying amide groups were prepared in order to control their packing arrangements by intermolecular hydrogen bonds. 1, 6-Bis-(4-acetamidomethylphenoxy)-2,4-hexadiyne I is a symmetric diamide, which showed no changes by annealing. p-N-acetyl(6-hydroxy-2,4-hexadiynenyloxy)benzylamine 2 with amide and alcohol groups showed photo and thermal reactivity. Compound 2 crystallized in the monoclinic P2(1)/c space group with a = 179162(3) A, b = 4.8646(2) angstrom, c = 16.106(3) angstrom, beta = 105.19(1)degrees. The molecules stacked one-dimensionally along the b axis and the intermolecular hydrogen bonds of the amide groups ran along the stacking axis. The hydroxyl group in the other end of the structure of 2 was also involved in polymeric hydrogen bonds, which also appear to play an important role in the molecular arrangement.

  DOI：

  10.1080/15421400600786306
• 作为产物：
  描述：

  4-羟基苯甲腈 在 lithium aluminium tetrahydride 、 potassium carbonate 作用下， 以 四氢呋喃 、 N-甲基吡咯烷酮 为溶剂， 反应 27.33h， 生成 N-acetyl-4-(2-propynyloxy)benzylamine
  参考文献：
  名称：

  Solid State Polymerization of Diacetylenes with Amide Groups

  摘要：

  Two diacetylene derivatives (1, 2) carrying amide groups were prepared in order to control their packing arrangements by intermolecular hydrogen bonds. 1, 6-Bis-(4-acetamidomethylphenoxy)-2,4-hexadiyne I is a symmetric diamide, which showed no changes by annealing. p-N-acetyl(6-hydroxy-2,4-hexadiynenyloxy)benzylamine 2 with amide and alcohol groups showed photo and thermal reactivity. Compound 2 crystallized in the monoclinic P2(1)/c space group with a = 179162(3) A, b = 4.8646(2) angstrom, c = 16.106(3) angstrom, beta = 105.19(1)degrees. The molecules stacked one-dimensionally along the b axis and the intermolecular hydrogen bonds of the amide groups ran along the stacking axis. The hydroxyl group in the other end of the structure of 2 was also involved in polymeric hydrogen bonds, which also appear to play an important role in the molecular arrangement.

  DOI：

  10.1080/15421400600786306