n-propylamine-3,3,3-d3 | 24300-22-9

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: n-propylamine-3,3,3-d3
• 英文别名: 1-Amino-3,3,3-trideutero-propan；3,3,3-trideuterio-propylamine；N-Propyl-3,3,3-D3-amine；3,3,3-trideuteriopropan-1-amine
• CAS: 24300-22-9
• 化学式: C₃H₉N
• 分子量: 62.0873
• InChiKey: WGYKZJWCGVVSQN-FIBGUPNXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  4
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  26
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  propionamide-3,3,3-d3 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 生成 n-propylamine-3,3,3-d3
  参考文献：
  名称：

  Rearrangements in metastable ion decompositions of protonated propylamines

  摘要：

  AbstractDecomposition of nPrNH3+ to NH4+ does not occur via vicinal elimination. Hydrogen transfer takes place from all positions of the alkyl chain. Intermediacy of either an ion–neutral complex. [iPr+ NH3], or rearrangement to iPrNH3+ is required. SCF calculations were used to probe the potential energy surface. There is a minimum corresponding to [iPr+ NH3], in which the nitrogen lone pair points towards the machine hydrogen and is 2.1 Å away from it, and another, less stable, minimum corresponding to a hydrogen‐bonded structure, H3N …︁ H3CCHCH3+, in which one methyl hydrogen is 2.0 Å from the nitrogen. Density of states estimates suggest that avibrationally excited complex can live for the order of 100 ps before either collapsing to iPrNH3+ or yielding NH4+ and propene.

  DOI：

  10.1002/oms.1210281037

文献信息

• Rearrangements in metastable ion decompositions of protonated propylamines
  作者：Henri E. Audier、Thomas Hellman Morton

  DOI：10.1002/oms.1210281037

  日期：1993.10

  AbstractDecomposition of nPrNH3+ to NH4+ does not occur via vicinal elimination. Hydrogen transfer takes place from all positions of the alkyl chain. Intermediacy of either an ion–neutral complex. [iPr+ NH3], or rearrangement to iPrNH3+ is required. SCF calculations were used to probe the potential energy surface. There is a minimum corresponding to [iPr+ NH3], in which the nitrogen lone pair points towards the machine hydrogen and is 2.1 Å away from it, and another, less stable, minimum corresponding to a hydrogen‐bonded structure, H3N …︁ H3CCHCH3+, in which one methyl hydrogen is 2.0 Å from the nitrogen. Density of states estimates suggest that avibrationally excited complex can live for the order of 100 ps before either collapsing to iPrNH3+ or yielding NH4+ and propene.