Cas no 1861553-16-3 (4-(2-Fluoro-3-methylphenyl)butan-1-amine)

4-(2-Fluoro-3-methylphenyl)butan-1-amine is a fluorinated aromatic amine derivative with potential applications in pharmaceutical and agrochemical research. Its structure features a butylamine chain linked to a 2-fluoro-3-methylphenyl group, offering a balance of lipophilicity and electronic effects for targeted molecular interactions. The fluorine substituent enhances metabolic stability and binding affinity, while the methyl group provides steric modulation. This compound serves as a versatile intermediate in the synthesis of bioactive molecules, particularly in the development of CNS-targeting agents or enzyme inhibitors. Its well-defined chemical properties make it suitable for structure-activity relationship studies and lead optimization in medicinal chemistry.
4-(2-Fluoro-3-methylphenyl)butan-1-amine structure
1861553-16-3 structure
Product Name:4-(2-Fluoro-3-methylphenyl)butan-1-amine
CAS No:1861553-16-3
MF:C11H16FN
MW:181.249846458435
CID:6232743
PubChem ID:90212374
Update Time:2025-11-01

4-(2-Fluoro-3-methylphenyl)butan-1-amine Chemical and Physical Properties

Names and Identifiers

    • SCHEMBL15787168
    • EN300-1998051
    • 4-(2-fluoro-3-methylphenyl)butan-1-amine
    • 1861553-16-3
    • 4-(2-Fluoro-3-methylphenyl)butan-1-amine
    • Inchi: 1S/C11H16FN/c1-9-5-4-7-10(11(9)12)6-2-3-8-13/h4-5,7H,2-3,6,8,13H2,1H3
    • InChI Key: QUHITBXDQFQFPJ-UHFFFAOYSA-N
    • SMILES: FC1C(C)=CC=CC=1CCCCN

Computed Properties

  • Exact Mass: 181.126677677g/mol
  • Monoisotopic Mass: 181.126677677g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 4
  • Complexity: 138
  • 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: 2.4
  • Topological Polar Surface Area: 26?2

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Additional information on 4-(2-Fluoro-3-methylphenyl)butan-1-amine

Professional Introduction to 4-(2-Fluoro-3-methylphenyl)butan-1-amine (CAS No. 1861553-16-3)

4-(2-Fluoro-3-methylphenyl)butan-1-amine is a specialized organic compound that has garnered significant attention in the field of pharmaceutical chemistry due to its unique structural and functional properties. This compound, identified by the CAS number CAS No. 1861553-16-3, represents a promising candidate for further research and development in the synthesis of novel bioactive molecules. The presence of both fluoro and methyl substituents in its aromatic ring system imparts distinct electronic and steric characteristics, making it a valuable scaffold for designing molecules with enhanced binding affinity and selectivity.

The chemical structure of 4-(2-Fluoro-3-methylphenyl)butan-1-amine consists of a butan-1-amine side chain attached to a phenyl ring substituted at the 2-position with a fluorine atom and at the 3-position with a methyl group. This specific arrangement of functional groups contributes to its potential utility in the development of drugs targeting various biological pathways. The fluorine atom, in particular, is known for its ability to modulate metabolic stability and binding interactions, while the methyl group can influence the conformational flexibility of the molecule.

In recent years, there has been a growing interest in the use of fluorinated aromatic compounds in medicinal chemistry due to their favorable pharmacokinetic properties. Studies have demonstrated that fluorine atoms can enhance the lipophilicity and metabolic stability of drug candidates, thereby improving their bioavailability and duration of action. The compound 4-(2-Fluoro-3-methylphenyl)butan-1-amine exemplifies this trend, as its molecular design incorporates these beneficial features.

One of the most compelling aspects of 4-(2-Fluoro-3-methylphenyl)butan-1-amine is its potential application in the synthesis of central nervous system (CNS) drugs. The combination of the fluoro-substituted phenyl ring and the amine side chain creates a molecular framework that can interact with neurotransmitter receptors and transporters. Preliminary computational studies suggest that this compound may exhibit properties similar to those of known CNS-active agents, making it a promising lead for further exploration.

The pharmaceutical industry has increasingly recognized the importance of structurally diverse molecules in drug discovery. The unique combination of substituents in 4-(2-Fluoro-3-methylphenyl)butan-1-amine positions it as a versatile building block for generating novel therapeutic agents. Researchers are exploring its potential use in developing treatments for neurological disorders, where precise modulation of receptor activity is crucial.

Moreover, the synthesis of 4-(2-Fluoro-3-methylphenyl)butan-1-amine presents an interesting challenge for organic chemists due to its complex functionalization requirements. Advanced synthetic methodologies, including cross-coupling reactions and transition-metal catalysis, are being employed to construct the desired molecular architecture efficiently. These efforts not only contribute to the development of new synthetic strategies but also provide valuable insights into the structural features that enhance biological activity.

The use of computational modeling has been instrumental in understanding the pharmacological profile of 4-(2-Fluoro-3-methylphenyl)butan-1-amine. Molecular docking studies have revealed that this compound can bind effectively to various protein targets, including enzymes and receptors relevant to human health. These findings support its potential as a scaffold for designing next-generation therapeutics with improved efficacy and reduced side effects.

In conclusion, 4-(2-Fluoro-3-methylphenyl)butan-1-am ine (CAS No. 1861553-16 -3) represents a significant advancement in pharmaceutical chemistry. Its unique structural features and promising biological activity make it an attractive candidate for further research and development. As our understanding of drug design continues to evolve, compounds like this one will play a crucial role in shaping the future of medicine.

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