Cas no 108125-07-1 ((4-Methoxy-3-methylphenyl)methanamine)

(4-Methoxy-3-methylphenyl)methanamine is a substituted benzylamine derivative featuring a methoxy group at the para position and a methyl group at the meta position relative to the aminomethyl functionality. This compound serves as a versatile intermediate in organic synthesis, particularly in the preparation of pharmaceuticals, agrochemicals, and specialty chemicals. Its structural features enhance reactivity in reductive amination and coupling reactions, while the electron-donating methoxy group can influence regioselectivity in electrophilic aromatic substitutions. The compound’s stability under standard conditions and well-defined purity make it suitable for precision applications in research and industrial processes. Proper handling and storage are recommended to maintain its integrity.
(4-Methoxy-3-methylphenyl)methanamine structure
108125-07-1 structure
Product Name:(4-Methoxy-3-methylphenyl)methanamine
CAS No:108125-07-1
MF:C9H13NO
MW:151.205622434616
CID:127810
PubChem ID:23087612
Update Time:2025-08-05

(4-Methoxy-3-methylphenyl)methanamine Chemical and Physical Properties

Names and Identifiers

    • Benzenemethanamine,4-methoxy-3-methyl-
    • (4-methoxy-3-methylphenyl)methanamine
    • 3-Methyl-4-methoxybenzylamine
    • CS-0253517
    • AKOS009939783
    • BOC-D-VALINEMETHYLESTER
    • F72346
    • A1-14703
    • 108125-07-1
    • 3-methyl-4-methoxy benzylamine
    • DTXSID10630458
    • EN300-64610
    • 1-(4-Methoxy-3-methylphenyl)methanamine
    • Z446021090
    • SB75860
    • XDGSESTXOSTZCM-UHFFFAOYSA-N
    • SCHEMBL702173
    • DS-018575
    • (4-Methoxy-3-methylphenyl)methanamine
    • MDL: MFCD07786727
    • Inchi: 1S/C9H13NO/c1-7-5-8(6-10)3-4-9(7)11-2/h3-5H,6,10H2,1-2H3
    • InChI Key: XDGSESTXOSTZCM-UHFFFAOYSA-N
    • SMILES: O(C)C1C=CC(CN)=CC=1C

Computed Properties

  • Exact Mass: 151.09979
  • Monoisotopic Mass: 151.099714038g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 2
  • Complexity: 116
  • 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
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 1.1
  • Topological Polar Surface Area: 35.2?2

Experimental Properties

  • Density: 1.0±0.1 g/cm3
  • Boiling Point: 244.0±25.0 °C at 760 mmHg
  • Flash Point: 102.3±16.4 °C
  • PSA: 35.25
  • LogP: 2.16260
  • Vapor Pressure: 0.0±0.5 mmHg at 25°C

(4-Methoxy-3-methylphenyl)methanamine Security Information

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Additional information on (4-Methoxy-3-methylphenyl)methanamine

Chemical Profile of (4-Methoxy-3-methylphenyl)methanamine (CAS No. 108125-07-1)

(4-Methoxy-3-methylphenyl)methanamine, identified by its Chemical Abstracts Service (CAS) number 108125-07-1, is a significant compound in the realm of pharmaceutical chemistry and organic synthesis. This aromatic amine derivative exhibits a unique structural framework that makes it a valuable intermediate in the development of various bioactive molecules. The presence of both methoxy and methyl substituents on the benzene ring imparts distinct electronic and steric properties, which are pivotal in modulating its reactivity and potential applications.

The molecular structure of (4-Methoxy-3-methylphenyl)methanamine consists of a phenyl ring substituted at the 4-position with a methoxy group (-OCH?) and at the 3-position with a methyl group (-CH?). This arrangement creates a molecule with potential for diverse interactions with biological targets, making it a compound of interest in medicinal chemistry. The amine functional group (-NH?) at the para position relative to the methyl group further enhances its utility as a building block for more complex molecules.

In recent years, there has been growing interest in aromatic amines due to their role in the synthesis of pharmaceuticals, agrochemicals, and specialty chemicals. The specific combination of substituents in (4-Methoxy-3-methylphenyl)methanamine allows for versatile chemical transformations, including nucleophilic aromatic substitution, Friedel-Crafts alkylation, and condensation reactions. These reactions are fundamental in constructing more intricate molecular architectures, which are often required for achieving high selectivity and potency in drug design.

One of the most compelling aspects of (4-Methoxy-3-methylphenyl)methanamine is its potential as a precursor in the synthesis of biologically active compounds. For instance, derivatives of this molecule have been explored in the development of central nervous system (CNS) drugs, where the aromatic ring system can interact with neurotransmitter receptors. The methoxy and methyl groups can influence the lipophilicity and metabolic stability of the final drug candidates, which are critical factors in their pharmacokinetic profiles.

Recent studies have highlighted the importance of optimizing substituent patterns in aromatic amines to enhance their therapeutic efficacy. Researchers have demonstrated that subtle modifications in the electronic distribution of the benzene ring can significantly alter binding affinities to biological targets. In this context, (4-Methoxy-3-methylphenyl)methanamine serves as a versatile scaffold for generating novel analogs with improved pharmacological properties.

The synthesis of (4-Methoxy-3-methylphenyl)methanamine typically involves multi-step organic transformations starting from commercially available precursors. One common approach involves the Friedel-Crafts alkylation of an appropriately substituted benzene derivative followed by nucleophilic substitution to introduce the amine group. Advances in catalytic methods have also enabled more efficient and sustainable synthetic routes, reducing waste and improving yields.

The compound's reactivity makes it particularly useful in cross-coupling reactions, such as Suzuki-Miyaura or Buchwald-Hartwig couplings, which are widely employed in pharmaceutical synthesis. These reactions allow for the introduction of diverse functional groups at specific positions on the aromatic ring, expanding the library of possible derivatives. Such flexibility is invaluable for medicinal chemists seeking to tailor molecules for specific biological activities.

In addition to its role as an intermediate, (4-Methoxy-3-methylphenyl)methanamine has been investigated for its potential applications in materials science. The unique electronic properties of its aromatic system make it a candidate for use in organic semiconductors or liquid crystal displays (LCDs). By tuning the substituent pattern, researchers can modulate charge transport properties, opening up possibilities for innovative electronic devices.

The growing interest in green chemistry has also influenced the synthesis of compounds like (4-Methoxy-3-methylphenyl)methanamine. Efforts are underway to develop environmentally benign synthetic protocols that minimize hazardous waste and energy consumption. Such initiatives align with global efforts to promote sustainable chemical manufacturing practices.

Future research directions may explore computational modeling techniques to predict the behavior of (4-Methoxy-3-methylphenyl)methanamine and its derivatives before experimental synthesis. Machine learning algorithms can analyze structural features and predict pharmacokinetic properties, thereby accelerating drug discovery processes. This interdisciplinary approach combines traditional organic chemistry with cutting-edge computational methods to enhance efficiency.

The versatility of (4-Methoxy-3-methylphenyl)methanamine as a synthetic intermediate underscores its importance in modern chemistry. Its ability to serve as a building block for diverse bioactive molecules makes it indispensable in pharmaceutical research. As synthetic methodologies continue to evolve, compounds like this will remain at the forefront of innovation, driving advancements across multiple scientific disciplines.

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