N-Methyl-N-isopropyl(2-ethyl-1-naphthyl)amine | 130523-12-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: N-Methyl-N-isopropyl(2-ethyl-1-naphthyl)amine
• 英文别名: 2-ethyl-N-methyl-N-propan-2-ylnaphthalen-1-amine
• CAS: 130523-12-5
• 化学式: C₁₆H₂₁N
• 分子量: 227.349
• InChiKey: CQPBPQABUMQHCT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  3.2
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  2-乙基萘 在 钯 甲基锂 、 氢气 、 硝酸 作用下， 以 乙醇 为溶剂， 反应 174.0h， 生成 N-Methyl-N-isopropyl(2-ethyl-1-naphthyl)amine
  参考文献：
  名称：

  Conformational studies by dynamic NMR. 40. Conformational atropoisomerism in highly hindered naphthylamines

  摘要：

  N,N-Dialkyl-1-naphthylamines substituted by alkyl groups R (R = Me, Et, i-Pr, t-Bu) in position 2 display anisochronous NMR signals owing to their twisted conformational arrangement. These conformers are enantiomerically related (conformational atropoisomers), and variable temperature NMR measurements allowed the enantiomerization barriers to be determined. The barriers increase with the increasing dimension of the substituents (covering the range 15.7-23.0 kcal mol-1), and the observed trend was reproduced by Molecular Mechanics calculations. The calculations also gave indications upon the structure of the conformers that correspond to energy minima. The final choice among the possible conformations could be achieved by comparing the computed interprotonic distances with the results of NOE experiments.

  DOI：

  10.1021/jo00005a017

文献信息

• [EN] METHOD OF MARKING A PETROLEUM HYDROCARBON<br/>[FR] PROCÉDÉ DE MARQUAGE D'UN HYDROCARBURE DE PÉTROLE
  申请人：SICPA HOLDING SA

  公开号：WO2021110526A1

  公开（公告）日：2021-06-10

  The present invention relates to a method of marking a petroleum hydrocarbon by adding to and uniformly mixing with said petroleum hydrocarbon a chemical marker of general formula (I) wherein two of the residues R1 – R10 are independently of each other selected from C1-C4-alkoxy, and eight of the residues R1 – R10 are independently of each other selected from the group consisting of hydrogen and C1-C4-alkyl, as well as to a composition of a petroleum hydrocarbon comprising a petroleum hydrocarbon and at least one chemical marker of general formula (I). The presence and concentration of the chemical marker of general formula (I) in the composition of the petroleum hydrocarbon can be advantageously determined by laser ionization coupled with mass spectrometry or by laser ionization coupled with ion mobility spectrometry.
• Conformational studies by dynamic NMR. 40. Conformational atropoisomerism in highly hindered naphthylamines
  作者：S. Davalli、L. Lunazzi、D. Macciantelli

  DOI：10.1021/jo00005a017

  日期：1991.3

  N,N-Dialkyl-1-naphthylamines substituted by alkyl groups R (R = Me, Et, i-Pr, t-Bu) in position 2 display anisochronous NMR signals owing to their twisted conformational arrangement. These conformers are enantiomerically related (conformational atropoisomers), and variable temperature NMR measurements allowed the enantiomerization barriers to be determined. The barriers increase with the increasing dimension of the substituents (covering the range 15.7-23.0 kcal mol-1), and the observed trend was reproduced by Molecular Mechanics calculations. The calculations also gave indications upon the structure of the conformers that correspond to energy minima. The final choice among the possible conformations could be achieved by comparing the computed interprotonic distances with the results of NOE experiments.