Cas no 112937-99-2 (4-(4-tert-Butylphenyl)methylpiperidine)

4-(4-tert-Butylphenyl)methylpiperidine is a piperidine derivative featuring a tert-butylphenyl substituent, which enhances its steric and electronic properties for specialized applications. This compound is valued for its structural versatility, serving as a key intermediate in organic synthesis, particularly in the development of pharmaceuticals and agrochemicals. The tert-butyl group contributes to increased lipophilicity, improving solubility in nonpolar matrices, while the piperidine core offers a stable nitrogen heterocycle for further functionalization. Its well-defined molecular structure ensures consistent reactivity, making it suitable for precise synthetic routes. The compound is typically handled under controlled conditions due to its sensitivity, requiring appropriate storage and handling protocols.
4-(4-tert-Butylphenyl)methylpiperidine structure
112937-99-2 structure
Product Name:4-(4-tert-Butylphenyl)methylpiperidine
CAS No:112937-99-2
MF:C16H25N
MW:231.376404523849
MDL:MFCD09890767
CID:1200947
PubChem ID:10659506
Update Time:2025-06-12

4-(4-tert-Butylphenyl)methylpiperidine Chemical and Physical Properties

Names and Identifiers

    • Piperidine, 4-[[4-(1,1-dimethylethyl)phenyl]methyl]-
    • 4-(4-TERT-BUTYLBENZYL)PIPERIDINE
    • 4-[(4-tert-butylphenyl)methyl]piperidine
    • OTAVA-BB 1043252
    • EN300-2001596
    • MFCD09890767
    • NS-03005
    • DTXSID70443182
    • CS-0105711
    • starbld0015329
    • SCHEMBL4247865
    • 4-(4-(tert-Butyl)benzyl)piperidine
    • 112937-99-2
    • AKOS011840634
    • 4-(4-tert-Butylphenyl)methylpiperidine
    • MDL: MFCD09890767
    • Inchi: 1S/C16H25N/c1-16(2,3)15-6-4-13(5-7-15)12-14-8-10-17-11-9-14/h4-7,14,17H,8-12H2,1-3H3
    • InChI Key: XQDVRUGUNUMSOJ-UHFFFAOYSA-N
    • SMILES: N1CCC(CC2C=CC(=CC=2)C(C)(C)C)CC1

Computed Properties

  • Exact Mass: 231.198699802g/mol
  • Monoisotopic Mass: 231.198699802g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 17
  • Rotatable Bond Count: 3
  • Complexity: 214
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 4.2
  • Topological Polar Surface Area: 12?2

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Additional information on 4-(4-tert-Butylphenyl)methylpiperidine

Introduction to 4-(4-tert-Butylphenyl)methylpiperidine (CAS No. 112937-99-2)

4-(4-tert-Butylphenyl)methylpiperidine, identified by the Chemical Abstracts Service Number (CAS No.) 112937-99-2, is a specialized organic compound that has garnered significant attention in the field of pharmaceutical chemistry and medicinal research. This compound belongs to the piperidine class, characterized by a six-membered heterocyclic ring containing a nitrogen atom, which is a common structural motif in many bioactive molecules. The presence of a 4-tert-butylphenyl moiety and a methylpiperidine side chain endows this molecule with unique physicochemical properties and potential biological activities, making it a subject of interest for further exploration in drug discovery and development.

The 4-(4-tert-Butylphenyl)methylpiperidine structure combines the lipophilic nature of the aromatic tert-butyl group with the basicity and flexibility of the piperidine ring. This combination can influence solubility, metabolic stability, and interactions with biological targets, which are critical factors in pharmaceutical design. The 4-tert-butylphenyl substituent, in particular, introduces steric hindrance and electronic effects that can modulate the compound's behavior in biological systems. Such structural features are often exploited to enhance binding affinity or selectivity in drug candidates.

In recent years, there has been growing interest in piperidine derivatives due to their versatility as pharmacophores. Piperidines are widely found in approved drugs across various therapeutic areas, including central nervous system (CNS) disorders, antiviral medications, and anticancer agents. The introduction of bulky substituents like the tert-butyl group can help improve pharmacokinetic profiles by reducing metabolic clearance or enhancing binding to specific protein targets. This makes 4-(4-tert-Butylphenyl)methylpiperidine a promising candidate for further investigation.

One of the key aspects of studying 4-(4-tert-Butylphenyl)methylpiperidine is its potential role as an intermediate or building block in synthesizing more complex molecules. The piperidine core can serve as a scaffold for further functionalization, allowing chemists to explore a wide range of biological activities. For instance, modifications at the nitrogen atom or the aromatic ring can lead to compounds with enhanced potency or selectivity against specific enzymes or receptors.

Recent advancements in computational chemistry have enabled researchers to predict the properties and potential interactions of molecules like 4-(4-tert-Butylphenyl)methylpiperidine with high accuracy. Molecular docking studies have shown that this compound may interact with various biological targets, including enzymes involved in signal transduction pathways and receptors implicated in neurological disorders. These findings provide valuable insights into its potential therapeutic applications.

The synthesis of 4-(4-tert-Butylphenyl)methylpiperidine involves multi-step organic reactions that require careful optimization to achieve high yields and purity. Common synthetic routes include Friedel-Crafts alkylation followed by nucleophilic substitution or reductive amination strategies. The use of advanced catalytic systems has also facilitated more efficient synthetic methodologies, reducing waste and improving sustainability.

In addition to its pharmaceutical relevance, 4-(4-tert-Butylphenyl)methylpiperidine has shown promise in material science applications. Its unique structural features make it a suitable candidate for designing novel polymers or functional materials with tailored properties. For example, incorporating this compound into polymer backbones can enhance thermal stability or mechanical strength while maintaining biocompatibility.

The investigation of 4-(4-tert-Butylphenyl)methylpiperidine also extends to understanding its environmental impact and degradation pathways. As part of green chemistry initiatives, researchers are exploring biodegradable analogs or derivatives that minimize ecological harm while retaining biological efficacy. Such efforts align with global trends toward sustainable pharmaceutical development.

Future research directions for 4-(4-tert-Butylphenyl)methylpiperidine may include exploring its role in combination therapies or investigating its effects on emerging drug-resistant pathogens. The compound's structural versatility allows for modifications that could address multiple targets simultaneously, potentially overcoming limitations associated with single-agent treatments.

In conclusion, 4-(4-tert-Butylphenyl)methylpiperidine (CAS No. 112937-99-2) represents a fascinating molecule with diverse applications across pharmaceuticals and materials science. Its unique structural features offer opportunities for innovation in drug discovery and material design, while ongoing research continues to uncover new possibilities for its use in addressing complex challenges.

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