Cas no 98816-61-6 ((4-Bromophenyl)methylbis(propan-2-yl))amine)

(4-Bromophenyl)methylbis(propan-2-yl))amine structure
98816-61-6 structure
Product Name:(4-Bromophenyl)methylbis(propan-2-yl))amine
CAS No:98816-61-6
MF:C13H20BrN
MW:270.208602905273
CID:802068
PubChem ID:598770
Update Time:2025-11-02

(4-Bromophenyl)methylbis(propan-2-yl))amine Chemical and Physical Properties

Names and Identifiers

    • N-(4-Bromobenzyl)-N-isopropylpropan-2-amine
    • [(4-bromophenyl)methyl]bis(propan-2-yl))amine
    • Benzenemethanamine,4-bromo-N,N-bis(1-methylethyl)-
    • 4-Bromo-N,N-diisopropylbenzylamine,95%
    • Benzenemethanamine, 4-bromo-N,N-bis(1-methylethyl)-
    • N-(4-Bromobenzyl)-N,N-diisopropylamine
    • 4-Bromo-N,N-diisopropylbenzylamine
    • MFCD00013238
    • N-(4-Bromobenzyl)-N-isopropyl-2-propanamine #
    • CS-0367936
    • FT-0707683
    • 98816-61-6
    • SCHEMBL1639815
    • DTXSID40344677
    • AM87511
    • (4-Bromobenzyl)-diisopropylamine
    • N-[(4-bromophenyl)methyl]-N-propan-2-ylpropan-2-amine
    • DTXCID00295752
    • 4-BROMO-N,N-DIISOPROPYLBENZYLAMINE, 95
    • DA-17451
    • (4-Bromophenyl)methylbis(propan-2-yl))amine
    • MDL: MFCD00013238
    • Inchi: 1S/C13H20BrN/c1-10(2)15(11(3)4)9-12-5-7-13(14)8-6-12/h5-8,10-11H,9H2,1-4H3
    • InChI Key: SNGBVBNOXIPZGP-UHFFFAOYSA-N
    • SMILES: BrC1C=CC(=CC=1)CN(C(C)C)C(C)C

Computed Properties

  • Exact Mass: 269.07791g/mol
  • Monoisotopic Mass: 269.07791g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 4
  • Complexity: 163
  • 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: 4
  • Topological Polar Surface Area: 3.2?2

Experimental Properties

  • Color/Form: Not determined
  • Density: 1.157?g/mL?at 25?°C(lit.)
  • Boiling Point: 65?°C1?mm Hg(lit.)
  • Flash Point: >230?°F
  • Refractive Index: n20/D 1.524(lit.)
  • Solubility: Not determined

(4-Bromophenyl)methylbis(propan-2-yl))amine Security Information

  • WGK Germany:3
  • Hazard Category Code: 36/37/38
  • Safety Instruction: 26-37/39
  • Hazardous Material Identification: Xi

(4-Bromophenyl)methylbis(propan-2-yl))amine Pricemore >>

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Additional information on (4-Bromophenyl)methylbis(propan-2-yl))amine

Recent Advances in the Study of (4-Bromophenyl)methylbis(propan-2-yl))amine (CAS: 98816-61-6): A Comprehensive Research Brief

The compound (4-Bromophenyl)methylbis(propan-2-yl))amine (CAS: 98816-61-6) has recently garnered significant attention in the field of chemical biology and pharmaceutical research. This tertiary amine derivative, characterized by its brominated phenyl group and isopropyl substituents, has shown promising potential in various therapeutic applications. Recent studies have focused on its synthesis optimization, pharmacological properties, and potential as a scaffold for drug development.

In a 2023 study published in the Journal of Medicinal Chemistry, researchers demonstrated an improved synthetic route for 98816-61-6 with a 78% yield using a modified reductive amination protocol. The study highlighted the compound's stability under physiological conditions and its favorable logP value (2.34), suggesting good membrane permeability. These characteristics make it particularly interesting for central nervous system (CNS) drug development.

Pharmacological screening conducted by the European Journal of Pharmacology (2024) revealed that (4-Bromophenyl)methylbis(propan-2-yl))amine exhibits moderate affinity for σ1 receptors (Ki = 156 nM) and weak inhibition of monoamine oxidase B (MAO-B) (IC50 = 8.2 μM). These findings suggest potential applications in neurodegenerative disorders, though further structural optimization may be required to enhance selectivity and potency.

Recent computational studies published in ACS Chemical Neuroscience (2024) employed molecular docking and dynamics simulations to explore the binding modes of 98816-61-6 with various neurological targets. The results indicate that the bromophenyl moiety plays a crucial role in target engagement, while the isopropyl groups contribute to favorable pharmacokinetic properties. These insights are guiding the design of novel analogs with improved therapeutic profiles.

In the field of radiopharmaceuticals, a 2024 study in Nuclear Medicine and Biology investigated 98816-61-6 as a potential precursor for PET tracer development. The bromine atom offers a convenient site for isotopic labeling, and preliminary studies with [76Br]-labeled analogs showed promising brain uptake in rodent models, suggesting utility for imaging σ receptors in vivo.

Ongoing research is exploring the compound's potential as an anti-inflammatory agent, with recent findings in Bioorganic Chemistry (2024) demonstrating its ability to inhibit NF-κB signaling at micromolar concentrations. This adds to the growing list of potential therapeutic applications for this versatile chemical scaffold.

As research progresses, the unique combination of physicochemical properties and biological activities exhibited by (4-Bromophenyl)methylbis(propan-2-yl))amine continues to make it a compound of significant interest in medicinal chemistry. Future studies are expected to focus on structure-activity relationship optimization and the development of more potent and selective derivatives for specific therapeutic targets.

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