Cas no 17258-52-5 (3-(3-methylbutoxy)aniline)

3-(3-Methylbutoxy)aniline is a substituted aniline derivative featuring a 3-methylbutoxy group at the meta position. This compound is of interest in organic synthesis, particularly as an intermediate in the preparation of pharmaceuticals, agrochemicals, and specialty chemicals. The presence of the branched alkoxy group enhances its solubility in organic solvents and may influence reactivity in electrophilic aromatic substitution or coupling reactions. Its structural features make it a versatile building block for designing more complex molecules. The compound should be handled with care due to the potential reactivity of the aniline moiety, requiring appropriate storage conditions to maintain stability.
3-(3-methylbutoxy)aniline structure
3-(3-methylbutoxy)aniline structure
Product Name:3-(3-methylbutoxy)aniline
CAS No:17258-52-5
MF:C11H17NO
MW:179.258783102036
CID:1355312
PubChem ID:16641254
Update Time:2025-05-20

3-(3-methylbutoxy)aniline Chemical and Physical Properties

Names and Identifiers

    • 3-(3-methylbutoxy)aniline
    • CTK6A8017
    • 3-Isopentyloxy-anilin
    • 3-(3-Methyl-butoxy)-anilin
    • 3-(3-methylbutoxy)-benzenamine
    • 3-(3-methylbutoxy)phenylamine
    • SureCN10187328
    • AC1Q1PGN
    • ARONIS023708
    • 3-(ISOPENTYLOXY)ANILINE
    • AGN-PC-013PGW
    • CTK6A8017; 3-Isopentyloxy-anilin; 3-(3-Methyl-butoxy)-anilin; 3-(3-methylbutoxy)-benzenamine; 3-(3-methylbutoxy)phenylamine; SureCN10187328; AC1Q1PGN; ARONIS023708; 3-(ISOPENTYLOXY)ANILINE; AGN-PC-013PGW;
    • AKOS000150766
    • AB01328900-02
    • G33832
    • Z239604758
    • NCGC00337603-01
    • CS-0251672
    • DTXSID10586380
    • SCHEMBL10187328
    • 17258-52-5
    • EN300-55710
    • STL068935
    • MDL: MFCD06800852
    • Inchi: 1S/C11H17NO/c1-9(2)6-7-13-11-5-3-4-10(12)8-11/h3-5,8-9H,6-7,12H2,1-2H3
    • InChI Key: HIZQGOGXVNCCEG-UHFFFAOYSA-N
    • SMILES: O(C1C=CC=C(C=1)N)CCC(C)C

Computed Properties

  • Exact Mass: 179.131014166g/mol
  • Monoisotopic Mass: 179.131014166g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 4
  • Complexity: 136
  • 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: 2.6
  • Topological Polar Surface Area: 35.2?2

3-(3-methylbutoxy)aniline Pricemore >>

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Additional information on 3-(3-methylbutoxy)aniline

3-(3-Methylbutoxy)Aniline

The compound 3-(3-methylbutoxy)aniline (CAS No. 17258-52-5) is a versatile aromatic amine derivative with significant applications in various chemical industries. This compound, also referred to as N-(3-methylbutoxy)-benzeneamine, is characterized by its unique chemical structure, which combines an aniline moiety with a substituted ether group. The molecule's structure consists of a benzene ring substituted with an amino group (-NH?) at the para position relative to the ether group (-O-CH?-C(CH?)?). This configuration imparts distinctive electronic and steric properties, making it suitable for a wide range of chemical reactions and applications.

Recent advancements in synthetic chemistry have enabled the efficient synthesis of 3-(3-methylbutoxy)aniline through various routes, including nucleophilic aromatic substitution and coupling reactions. Researchers have explored the use of transition metal catalysts, such as palladium complexes, to facilitate these reactions under mild conditions. These methods not only enhance the yield but also improve the purity of the final product, making it more viable for industrial-scale production.

The compound's electronic properties make it an excellent candidate for applications in organic electronics and material science. For instance, studies have shown that 3-(3-methylbutoxy)aniline can be used as a precursor for synthesizing conductive polymers and organic semiconductors. These materials exhibit promising electrical properties, which are critical for applications in flexible electronics, light-emitting diodes (LEDs), and photovoltaic devices.

In the pharmaceutical industry, 3-(3-methylbutoxy)aniline has been investigated as a potential lead compound for drug development. Its ability to act as a chelating agent and its capacity to form stable complexes with metal ions have been explored in the context of designing novel anti-inflammatory and anticancer agents. Recent research has highlighted its role in modulating cellular signaling pathways, offering new avenues for therapeutic intervention.

The steric bulk introduced by the 3-methylbutoxy group also makes 3-(3-methylbutoxy)aniline an attractive substrate for asymmetric catalysis. Enantioselective synthesis of this compound has been achieved using chiral ligands, enabling the production of enantiopure derivatives with potential applications in chiral resolution and asymmetric synthesis.

Moreover, 3-(3-methylbutoxy)aniline has found utility in agrochemicals, particularly as a precursor for herbicides and fungicides. Its ability to inhibit key enzymes involved in plant metabolism has been leveraged to develop environmentally friendly agricultural chemicals that minimize adverse effects on non-target species.

Recent studies have also focused on the environmental fate and toxicity of 3-(3-methylbutoxy)aniline. Researchers have investigated its biodegradation pathways under aerobic and anaerobic conditions, as well as its potential impact on aquatic ecosystems. These studies aim to ensure that its use aligns with sustainable practices and regulatory standards.

In summary, 3-(3-methylbutoxy)aniline (CAS No. 17258-52-5) is a multifaceted compound with diverse applications across various fields. Its unique chemical properties, coupled with advancements in synthetic methods and application development, continue to expand its role in modern chemistry and material science.

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