1-(3-Bromophenyl)cyclohexan-1-amine , CAS No.676135-77-6

CAS: 676135-77-6 Cat. No.: B1017441 분자식: C₁₂H₁₆BrN 분자량: 254.17 PubChem CID: 43345661

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

• 정식 스마일: C1CCC(CC1)(C2=CC(=CC=C2)Br)N
• IUPAC Name: 1-(3-bromophenyl)cyclohexan-1-amine
• InChIKey: GXIJPEOUTSNTTJ-UHFFFAOYSA-N
• INCHI: 1S/C12H16BrN/c13-11-6-4-5-10(9-11)12(14)7-2-1-3-8-12/h4-6,9H,1-3,7-8,14H2
• 이성체 SMILES: C1CCC(CC1)(C2=CC(=CC=C2)Br)N
• PubChem CID: 43345661
• 분자량: 254.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromobenzenes
• Alternative Parents: Cyclohexylamines Aralkylamines Aryl bromides Organobromides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aralkylamine - Cyclohexylamine - Bromobenzene - Aryl halide - Aryl bromide - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Organobromide - Organohalogen compound - Primary aliphatic amine - Amine - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached to a benzene ring.
• 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

화학 및 물리적 특성

• 분자량: 254.170 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 253.047 Da
• Monoisotopic Mass: 253.047 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 187.000
• 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