N-benzyl-(3,3-dimethyl)butylamine | 167693-21-2

• 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: N-benzyl-(3,3-dimethyl)butylamine
• 英文别名: N-benzyl(3,3-dimethyl)butylamine；N-benzyl-3,3-dimethylbutylamine；Benzyl(3,3-dimethylbutyl)amine；N-benzyl-3,3-dimethylbutan-1-amine
• CAS: 167693-21-2
• 化学式: C₁₃H₂₁N
• mdl: MFCD12811516
• 分子量: 191.316
• InChiKey: ADGQLUSYEDVRNF-UHFFFAOYSA-N

物化性质

• 沸点：
  259.3±9.0 °C(Predicted)
• 密度：
  0.895±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  14
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.538
• 拓扑面积：
  12
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  N-benzyl-3,3-dimethylbutan-1-imine 在 lithium aluminium tetrahydride 作用下， 以 乙醚 、 苯 为溶剂， 生成 N-benzyl-(3,3-dimethyl)butylamine
  参考文献：
  名称：

  抗马尔科夫尼科夫分子间加氢胺化反应：一种双（氨基甲酸酯）钛预催化剂，用于制备反应性醛亚胺。

  摘要：

  [反应：见正文]大量的双（N-2'，6'-二异丙基苯基（苯基）-氨基甲酸酯）钛-双（二乙基酰胺基）配合物被确定为一种高活性和区域选择性的催化剂，可用于广泛的抗马尔可夫尼科夫加氢胺化反应范围的末端烷基炔烃与烷基胺。该钛配合物已得到充分表征，包括其X射线晶体结构。使用一锅法进一步精制了生成的反应性醛亚胺产品，以提供取代的胺，醛和异喹啉骨架。

  DOI：

  10.1021/ol0359214

文献信息

• Bis(amidate)bis(amido) Titanium Complex: A Regioselective Intermolecular Alkyne Hydroamination Catalyst
  作者：Jacky C.-H. Yim、Jason A. Bexrud、Rashidat O. Ayinla、David C. Leitch、Laurel L. Schafer

  DOI：10.1021/jo402668q

  日期：2014.3.7

  o) titanium precatalyst for the anti-Markovnikov hydroamination of alkynes is reported. Hydroamination of terminal and internal alkynes with primary alkylamines, arylamines, and hydrazines is promoted by 5–10 mol % of Ti catalyst. Various functional groups are tolerated including esters, protected alcohols, and imines. The in situ generated complex shows comparable catalytic activity, demonstrating

  报道了一种有效且选择性的双（氨基酸酯）双（酰胺基）钛预催化剂，用于炔烃的抗马尔科夫尼科夫加氢胺化反应。5-10 mol％的Ti催化剂促进了末端和内部炔烃与伯烷基胺，芳基胺和肼的氨化反应。容许各种官能团，包括酯，保护的醇和亚胺。原位生成的复合物显示出可比的催化活性，证明了其在台式应用中的合成多功能性。描述了该催化剂在合成氨基醇中的应用和一锅法在吲哚合成中的应用。提出了一种机制建议，要求限制营业额的质子分解，以合理化所观察到的区域选择性。
• Cathepsin K inhibitors
  申请人：Bamberg Timothy Joe

  公开号：US20070032484A1

  公开（公告）日：2007-02-08

  The present invention provides a compound of the Formula: a pharmaceutically acceptable salt, a solvate, or a prodrug thereof, wherein m, n, Ar 1 , R 1 , R 2 , R 3 , R 4 , and R 5 are those defined herein. The present invention also provides methods for using and preparing compounds of Formula I.

  本发明提供了一种公式的化合物： 其药学上可接受的盐、溶剂合物或前药，其中m、n、Ar 1 、R 1 、R 2 、R 3 、R 4 和R 5 如本文所定义。本发明还提供了使用和制备公式I化合物的方法。
• 5-CHLORO-2-DIFLUOROMETHOXYPHENYL PYRAZOLOPYRIMIDINE COMPOUNDS, COMPOSITIONS AND METHODS OF USE THEREOF
  申请人：Genentech, Inc.

  公开号：US20150336962A1

  公开（公告）日：2015-11-26

  Compounds of Formula (00A) and methods of use as Janus kinase inhibitors are described herein.

  这里描述了化合物的公式（00A）及其作为Janus激酶抑制剂的使用方法。
• Immunomodulating Heterocyclic Compounds
  申请人：Matthews Richard Ian

  公开号：US20080045527A1

  公开（公告）日：2008-02-21

  Compounds of formula (I) are inhibitors of CD80 and useful in immunomodulation therapy: wherein R 1 and R 3 independently represent H; F; Cl; Br; —NO 2 ; —CN; C 1 -C 6 alkyl optionally substituted by F or Cl; or C 1 -C 6 alkoxy optionally substituted by F; R 4 represents a carboxylic acid group (—COOH) or an ester thereof, or —C(═O)NR 6 R 7 , —NR 7 C(═O)R 6 , —NR 7 C(═O)OR 6 , —NHC(═O)NR 7 R 6 or —NHC(═S)NR 7 R 6 wherein R 6 represents H, or a radical of formula -(Alk) m -Q wherein m is 0 or 1, Alk is an optionally substituted divalent straight or branched C 1 -C 12 alkylene, or C 2 -C 12 alkenylene, or C 2 -C 12 alkynylene radical or a divalent C 3 -C 12 carbocyclic radical, any of which radicals may contain one or more —O—, —S— or —N(R 8 )— links wherein R 8 represents H or C 1 -C 4 alkyl, C 3 -C 4 alkenyl, C 3 -C 4 alkynyl, or C 3 -C 6 cycloalkyl, and Q represents H; —NR 9 R 10 wherein R 9 and R 10 independently represents H; C 1 -C 4 alkyl; C 3 -C 4 alkenyl; C 3 -C 4 alkynyl; C 3 -C 6 cycloalkyl; an ester group; an optionally substituted carbocyclic or heterocyclic group; or R 9 and R 10 form a ring when taken together with the nitrogen to which they are attached, which ring is optionally substituted; and R 7 represents H or C 1 -C 6 alkyl; or when taken together with the atom or atoms to which they are attached R 6 and R 7 form an optionally substituted monocyclic heterocyclic ring having 5, 6 or 7 ring atoms; and X represents a bond or a divalent radical of formula -(Z) n -(Alk)- or -(Alk)-(Z) n - wherein Z represents —O—, —S— or —NH—, Alk is as defined in relation to R 6 and n is 0 or 1.

  式（I）的化合物是CD80的抑制剂，可用于免疫调节治疗：其中R1和R3分别表示H; F; Cl; Br; -NO2; -CN; C1-C6烷基，其可选地被F或Cl取代; 或C1-C6烷氧基，其可选地被F取代; R4表示羧酸基（-COOH）或其酯，或-C（=O）NR6R7，-NR7C（=O）R6，-NR7C（=O）OR6，-NHC（=O）NR7R6或-NHC（=S）NR7R6，其中R6表示H，或式-(Alk)m-Q的基团，其中m为0或1，Alk为可选地取代的二价直链或支链C1-C12烷基，或C2-C12烯基，或C2-C12炔基基团或二价C3-C12环烷基基团，其中任何基团都可以包含一个或多个-O-，-S-或-N（R8）-链接，其中R8表示H或C1-C4烷基，C3-C4烯基，C3-C4炔基，或C3-C6环烷基; Q表示H; -NR9R10，其中R9和R10独立地表示H; C1-C4烷基; C3-C4烯基; C3-C4炔基; C3-C6环烷基; 酯基; 可选地取代的碳环或杂环基团; 或者R9和R10与它们所连接的氮一起形成一个环，该环可选地被取代; R7表示H或C1-C6烷基; 或者当它们所连接的原子或原子与R6一起形成一个可选地取代的含5,6或7个环原子的单环杂环时; X表示键或式-(Z)n-(Alk)-或-(Alk)-(Z)n-的二价基团，其中Z表示-O-，-S-或-NH-，Alk如在关于R6的定义中所述，n为0或1。
• Immunomodulating heterocyclic compounds
  申请人：Matthews Richard Ian

  公开号：US20070021428A1

  公开（公告）日：2007-01-25

  Compounds of formula (I) are inhibitors of CD80 and useful in immunomodulation therapy: wherein R 1 and R 3 independently represent H; F; CI; Br; —NO 2 ; —CN; C 1 -C 6 alkyl optionally substituted by F or Cl; or C 1 -C 6 alkoxy optionally substituted by F; R 4 represents a carboxylic acid group (—COOH) or an ester thereof, or —C(═O)NR 6 R 7 , —NR 7 C(═O)R 6 , —NR 7 C(═O)OR 6 , —NHC(═O)NR 7 R 6 or —NHC(═S)NR 7 R 6 wherein R 6 represents H, or a radical of formula -(Alk) m -Q wherein m is 0 or 1, Alk is an optionally substituted divalent straight or branched C 1 -C 12 alkylene, or C 2 -C 12 alkenylene, or C 2 -C 12 alkynylene radical or a divalent C 3 -C 12 carbocyclic radical, any of which radicals may contain one or more —O—, —S— or —N(R 8 )— links wherein R 8 , represents H or C 1 -C 4 alkyl, C 3 -C 4 alkenyl, C 3 -C 4 alkynyl, or C 3 -C 6 cycloalkyl, and Q represents H; —NR 9 R 10 wherein R 9 and R 10 independently represents H; C 1 -C 4 alkyl; C 3 -C 4 alkenyl; C 3 -C 4 alkynyl; C 3 -C 6 cycloalkyl; an ester group; an optionally substituted carbocyclic or heterocyclic group; or R 9 and R 10 form a ring when taken together with the nitrogen to which they are attached, which ring is optionally substituted; and R 7 represents H or C 1 -C 6 alkyl; or when taken together with the atom or atoms to which they are attached R 6 and R 7 form an optionally substituted monocyclic heterocyclic ring having 5, 6 or 7 ring atoms; and X represents a bond or a divalent radical of formula —(Z) n -(Alk)- or -(Alk)-(Z) n — wherein Z represents —O—, —S— or —NH—, Alk is as defined in relation to R 6 , and n is 0 or 1.

  式(I)的化合物是CD80的抑制剂，并且在免疫调节治疗中有用：其中R1和R3分别表示H; F; CI; Br; -NO2; -CN; C1-C6烷基，可选地被F或Cl取代; 或C1-C6烷氧基，可选地被F取代; R4表示羧酸基（-COOH）或其酯，或-C（=O）NR6R7，-NR7C（=O）R6，-NR7C（=O）OR6，-NHC（=O）NR7R6或-NHC（=S）NR7R6，其中R6表示H，或式-(Alk)m-Q的基团，其中m为0或1，Alk为可选取代的二价直链或支链C1-C12烷基，或C2-C12烯基，或C2-C12炔基基团或二价C3-C12环烷基基团，其中任何基团均可能含有一个或多个-O-，-S-或-N（R8）-链接，其中R8表示H或C1-C4烷基，C3-C4烯基，C3-C4炔基或C3-C6环烷基，Q表示H; -NR9R10，其中R9和R10独立地表示H; C1-C4烷基; C3-C4烯基; C3-C4炔基; C3-C6环烷基; 酯基; 可选取代的环烷基或杂环基; 或者当R9和R10与它们所连接的氮一起形成一个环时，该环是可选取代的; R7表示H或C1-C6烷基; 或者当它们所连接的原子或原子与R6和R7一起形成一个可选取代的有5、6或7个环原子的单环杂环时; X表示键或式-(Z)n-(Alk)-或-(Alk)-(Z)n-的二价基团，其中Z表示-O-，-S-或-NH-，Alk如在R6中所定义，n为0或1。