4-(4-Chloro-benzyloxymethyl)-piperidine hydrochloride , CAS No.1220017-69-5

CAS: 1220017-69-5 Cat. No.: C975914 Peso molecular: 276.2 PubChem CID: 56831027

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CNCCC1COCC2=CC=C(C=C2)Cl.Cl
• IUPAC Name: 4-[(4-chlorophenyl)methoxymethyl]piperidine;hydrochloride
• InChIKey: CBICZLREIOELQK-UHFFFAOYSA-N
• INCHI: 1S/C13H18ClNO.ClH/c14-13-3-1-11(2-4-13)9-16-10-12-5-7-15-8-6-12;/h1-4,12,15H,5-10H2;1H
• Isómeros SMILES: C1CNCCC1COCC2=CC=C(C=C2)Cl.Cl
• PubChem CID: 56831027
• Peso molecular: 276.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylethers
• Alternative Parents: Chlorobenzenes Piperidines Aryl chlorides Dialkylamines Dialkyl ethers Azacyclic compounds Organochlorides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Piperidine - Azacycle - Dialkyl ether - Secondary aliphatic amine - Ether - Organoheterocyclic compound - Secondary amine - Hydrochloride - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
• 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: 276.200 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 275.084 Da
• Monoisotopic Mass: 275.084 Da
• Topological Polar Surface Area: 21.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 186.000
• 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: 2

XLogP3