2-bromo-4-methyl-N-(propan-2-yl)aniline - ≥95% , CAS No.1019616-06-8

CAS: 1019616-06-8 Cat. No.: B1228726 PubChem CID: 28438366

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)NC(C)C)Br
• IUPAC Name: 2-bromo-4-methyl-N-propan-2-ylaniline
• InChIKey: DITHSTPMDKNNHE-UHFFFAOYSA-N
• INCHI: 1S/C10H14BrN/c1-7(2)12-10-5-4-8(3)6-9(10)11/h4-7,12H,1-3H3
• Isomeric SMILES: CC1=CC(=C(C=C1)NC(C)C)Br
• PubChem CID: 28438366

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Aralkylamines
          • Level6 Phenylalkylamines
            • Level7 Phenylisopropylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Aralkylamines - Phenylalkylamines
• Direct Parent: Phenylisopropylamines
• Alternative Parents: Aminotoluenes 2-bromoanilines Secondary alkylarylamines Bromobenzenes Aryl bromides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylisopropylamine - 2-bromoaniline - Aminotoluene - Aniline or substituted anilines - Bromobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Toluene - Aryl halide - Aryl bromide - Monocyclic benzene moiety - Benzenoid - Secondary amine - Organobromide - Organohalogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylisopropylamines. These are organic aromatic compounds containing a 1-phenylpropan-2-amine moiety.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 228.130 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 227.031 Da
• Monoisotopic Mass: 227.031 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 136.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1