Cas no 2287317-45-5 ([3-(4-Methylphenyl)-1-bicyclo[1.1.1]pentanyl]methanamine)

[3-(4-Methylphenyl)-1-bicyclo[1.1.1]pentanyl]methanamine is a structurally unique amine derivative featuring a bicyclo[1.1.1]pentane core substituted with a 4-methylphenyl group and an aminomethyl moiety. This compound is of interest in medicinal chemistry and materials science due to its rigid, three-dimensional scaffold, which can enhance binding selectivity and improve physicochemical properties. The bicyclo[1.1.1]pentane motif serves as a bioisostere for aromatic or aliphatic systems, offering potential advantages in drug design, such as increased metabolic stability and reduced steric hindrance. The presence of the primary amine group further enables versatile functionalization, making it a valuable intermediate for synthetic applications. Its compact, strained architecture may also contribute to novel material properties.
[3-(4-Methylphenyl)-1-bicyclo[1.1.1]pentanyl]methanamine structure
2287317-45-5 structure
Product Name:[3-(4-Methylphenyl)-1-bicyclo[1.1.1]pentanyl]methanamine
CAS No:2287317-45-5
MF:C13H17N
MW:187.280783414841
CID:5762500
PubChem ID:137945703
Update Time:2025-05-26

[3-(4-Methylphenyl)-1-bicyclo[1.1.1]pentanyl]methanamine Chemical and Physical Properties

Names and Identifiers

    • 2287317-45-5
    • [3-(4-Methylphenyl)-1-bicyclo[1.1.1]pentanyl]methanamine
    • [3-(4-methylphenyl)bicyclo[1.1.1]pentan-1-yl]methanamine
    • EN300-6760440
    • Inchi: 1S/C13H17N/c1-10-2-4-11(5-3-10)13-6-12(7-13,8-13)9-14/h2-5H,6-9,14H2,1H3
    • InChI Key: PSAUVRCOBXOEOC-UHFFFAOYSA-N
    • SMILES: NCC12CC(C3C=CC(C)=CC=3)(C1)C2

Computed Properties

  • Exact Mass: 187.136099547g/mol
  • Monoisotopic Mass: 187.136099547g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 2
  • Complexity: 218
  • 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: 2.1
  • Topological Polar Surface Area: 26?2

[3-(4-Methylphenyl)-1-bicyclo[1.1.1]pentanyl]methanamine Pricemore >>

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Additional information on [3-(4-Methylphenyl)-1-bicyclo[1.1.1]pentanyl]methanamine

Professional Introduction to [3-(4-Methylphenyl)-1-bicyclo[1.1.1]pentanyl]methanamine (CAS No: 2287317-45-5)

[3-(4-Methylphenyl)-1-bicyclo[1.1.1]pentanyl]methanamine is a sophisticated organic compound that has garnered significant attention in the field of pharmaceutical chemistry due to its unique structural features and potential biological activities. This compound, identified by the CAS number 2287317-45-5, belongs to a class of molecules characterized by a bicyclo[1.1.1]pentane core, which is a fused tricyclic structure consisting of three carbon rings. The presence of a methylphenyl group and an amine substituent further enhances its chemical complexity and functional diversity.

The structural motif of [3-(4-Methylphenyl)-1-bicyclo[1.1.1]pentanyl]methanamine makes it an intriguing candidate for further exploration in drug discovery and development. The bicyclo[1.1.1]pentane scaffold is known for its rigid conformation, which can be advantageous in designing molecules with specific binding properties to biological targets. Additionally, the amine group provides a site for hydrogen bonding interactions, which are crucial for the binding affinity of many pharmacologically active compounds.

Recent advancements in computational chemistry and molecular modeling have enabled researchers to predict the potential interactions of [3-(4-Methylphenyl)-1-bicyclo[1.1.1]pentanyl]methanamine with various biological targets. Studies suggest that this compound may exhibit inhibitory effects on certain enzymes and receptors, making it a promising lead for the development of novel therapeutic agents. For instance, preliminary computational studies have indicated that the amine moiety could interact with acidic residues in enzyme active sites, potentially modulating their activity.

The synthesis of [3-(4-Methylphenyl)-1-bicyclo[1.1.1]pentanyl]methanamine presents a significant challenge due to the complexity of its tricyclic structure. However, recent developments in synthetic methodologies have made it more feasible to access such molecules with high enantiopurity, which is essential for pharmaceutical applications. Techniques such as transition metal-catalyzed reactions and asymmetric synthesis have been particularly useful in constructing the desired framework while maintaining stereochemical control.

Biological evaluation of [3-(4-Methylphenyl)-1-bicyclo[1.1.1]pentanyl]methanamine has been ongoing, with a focus on its potential role in modulating inflammatory pathways and neurological disorders. Preliminary in vitro studies have shown that this compound can interact with key signaling proteins involved in these pathways, suggesting its therapeutic potential. Furthermore, its structural similarity to known bioactive molecules makes it an attractive candidate for structure-activity relationship (SAR) studies, which are critical for optimizing drug candidates.

The pharmacokinetic properties of [3-(4-Methylphenyl)-1-bicyclo[1.1.1]pentanyl]methanamine are also under investigation to ensure its suitability for clinical applications. Factors such as solubility, metabolic stability, and distribution within biological systems are crucial considerations in drug development. Advanced analytical techniques, including high-performance liquid chromatography (HPLC) and mass spectrometry (MS), have been employed to characterize the compound's physicochemical properties and assess its behavior in relevant biological matrices.

In conclusion, [3-(4-Methylphenyl)-1-bicyclo[1.1.1]pentanyl]methanamine (CAS No: 2287317-45-5) represents a promising entity in the realm of pharmaceutical chemistry due to its unique structural features and potential biological activities. Ongoing research efforts are focused on elucidating its mechanism of action, optimizing its synthetic routes, and evaluating its pharmacokinetic profile to pave the way for future clinical applications.

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