1-(4-Bromobenzyl)piperidine-4-carbohydrazide , CAS No.1306738-67-9

CAS: 1306738-67-9 Cat. No.: B958024 PubChem CID: 54793690

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCC1C(=O)NN)CC2=CC=C(C=C2)Br
• IUPAC Name: 1-[(4-bromophenyl)methyl]piperidine-4-carbohydrazide
• InChIKey: COIRDMHLMJUCRM-UHFFFAOYSA-N
• INCHI: 1S/C13H18BrN3O/c14-12-3-1-10(2-4-12)9-17-7-5-11(6-8-17)13(18)16-15/h1-4,11H,5-9,15H2,(H,16,18)
• Isómeros SMILES: C1CN(CCC1C(=O)NN)CC2=CC=C(C=C2)Br
• CAS alternativo: 1306738-67-9
• PubChem CID: 54793690

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Piperidinecarboxamides Phenylmethylamines Benzylamines Bromobenzenes Aralkylamines Trialkylamines Vinyl bromides Hydrazones Bromoalkenes Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Piperidinecarboxamide - Phenylmethylamine - Benzylamine - Aralkylamine - Halobenzene - Bromobenzene - Benzenoid - Monocyclic benzene moiety - Tertiary aliphatic amine - Tertiary amine - Azacycle - Bromoalkene - Haloalkene - Vinyl halide - Vinyl bromide - Hydrazone - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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

Propiedades químicas y físicas

• Peso molecular: 312.210 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 311.063 Da
• Monoisotopic Mass: 311.063 Da
• Topological Polar Surface Area: 58.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 271.000
• 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