N-[(4-bromophenyl)methyl]cyclohexanamine - ≥95% , CAS No.70000-61-2

CAS: 70000-61-2 Cat. No.: N1069887 分子式: C₁₃H₁₈BrN 分子量: 268.190

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

• カノニカル・スマイル: C1CCC(CC1)NCC2=CC=C(C=C2)Br
• IUPAC Name: N-[(4-bromophenyl)methyl]cyclohexanamine
• InChIKey: ZUOQUIPSRQBYQL-UHFFFAOYSA-N
• INCHI: 1S/C13H18BrN/c14-12-8-6-11(7-9-12)10-15-13-4-2-1-3-5-13/h6-9,13,15H,1-5,10H2
• 分子量: 268.190

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Cyclohexylamines Bromobenzenes Aralkylamines Aryl bromides Dialkylamines Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Aralkylamine - Halobenzene - Cyclohexylamine - Bromobenzene - Aryl halide - Aryl bromide - Secondary amine - Secondary aliphatic amine - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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

化学的性質と物理的性質

• 分子量: 268.190 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 267.062 Da
• Monoisotopic Mass: 267.062 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 169.000
• 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