4,4'-(2-thienylmethylene)bis(6-allyl-3-chloro-2-methylaniline) | 1219735-67-7

• 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: 4,4'-(2-thienylmethylene)bis(6-allyl-3-chloro-2-methylaniline)
• 英文别名: 4,4'-(2-Thienylmethylene)bis(6-allyl-3-chloro-2-methylaniline)；4-[(4-amino-2-chloro-3-methyl-5-prop-2-enylphenyl)-thiophen-2-ylmethyl]-3-chloro-2-methyl-6-prop-2-enylaniline
• CAS: 1219735-67-7
• 化学式: C₂₅H₂₆Cl₂N₂S
• 分子量: 457.467
• InChiKey: KBYZDCXXGBSDQN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.8
• 重原子数：
  30
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  80.3
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  在 三氟化硼乙醚 、 巯基乙酸 作用下， 以 甲苯 为溶剂， 以25%的产率得到4,4'-(2-thienylmethylene)bis(6-allyl-3-chloro-2-methylaniline)
  参考文献：
  名称：

  Sterically shielded pyramidal amino groups in two 4,4′-(arylmethylene)bis(6-allyl-3-chloro-2-methylaniline) derivatives

  摘要：

  4,4'-(Phenylmethylene) bis(6-allyl-3-chloro-2-methylaniline), C27H28Cl2N2, (I), and 4,4'-(2-thienylmethylene) bis(6-allyl-3-chloro- 2-methylaniline), C25H26Cl2N2S, (II), adopt similar molecular conformations, although the thienyl group in (II) exhibits orientational disorder over two sets of sites with occupancies of 0.614 (3) and 0.386 (3). The amino groups in both compounds are pyramidal. A single N-H center dot center dot center dot N hydrogen bond links the molecules of (I) into cyclic centrosymmetric dimers. Molecules of (II) are linked by an ordered C-H H center dot center dot center dot pi(arene) hydrogen bond to form cyclic centrosymmetric dimers, and these dimers are linked into statistically interrupted chains by a second C-H center dot center dot center dot pi(arene) hydrogen bond involving a donor in the minor component of the disordered thienyl unit.

  DOI：

  10.1107/s0108270109031175

文献信息

• Sterically shielded pyramidal amino groups in two 4,4′-(arylmethylene)bis(6-allyl-3-chloro-2-methylaniline) derivatives
  作者：Maria C. Blanco、Alirio Palma、Ali Bahsas、Michael B. Hursthouse、Justo Cobo、Christopher Glidewell

  DOI：10.1107/s0108270109031175

  日期：2009.9.15

  4,4'-(Phenylmethylene) bis(6-allyl-3-chloro-2-methylaniline), C27H28Cl2N2, (I), and 4,4'-(2-thienylmethylene) bis(6-allyl-3-chloro- 2-methylaniline), C25H26Cl2N2S, (II), adopt similar molecular conformations, although the thienyl group in (II) exhibits orientational disorder over two sets of sites with occupancies of 0.614 (3) and 0.386 (3). The amino groups in both compounds are pyramidal. A single N-H center dot center dot center dot N hydrogen bond links the molecules of (I) into cyclic centrosymmetric dimers. Molecules of (II) are linked by an ordered C-H H center dot center dot center dot pi(arene) hydrogen bond to form cyclic centrosymmetric dimers, and these dimers are linked into statistically interrupted chains by a second C-H center dot center dot center dot pi(arene) hydrogen bond involving a donor in the minor component of the disordered thienyl unit.