N-(2-Fluoro-5-methoxybenzyl)piperidin-4-amine dihydrochloride , CAS No.1322200-86-1

CAS: 1322200-86-1 Cat. No.: N958667 Peso molecular: 311.22 PubChem CID: 53256977

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=CC(=C(C=C1)F)CNC2CCNCC2.Cl.Cl
• IUPAC Name: N-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-amine;dihydrochloride
• InChIKey: UHRJQCZCNHRUGM-UHFFFAOYSA-N
• INCHI: 1S/C13H19FN2O.2ClH/c1-17-12-2-3-13(14)10(8-12)9-16-11-4-6-15-7-5-11;;/h2-3,8,11,15-16H,4-7,9H2,1H3;2*1H
• Isómeros SMILES: COC1=CC(=C(C=C1)F)CNC2CCNCC2.Cl.Cl
• PubChem CID: 53256977
• Peso molecular: 311.22

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Phenoxy compounds Methoxybenzenes Benzylamines Anisoles Fluorobenzenes Aralkylamines Aminopiperidines Alkyl aryl ethers Aryl fluorides Dialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Benzylamine - Phenylmethylamine - Phenol ether - Alkyl aryl ether - 4-aminopiperidine - Halobenzene - Aralkylamine - Fluorobenzene - Aryl fluoride - Aryl halide - Piperidine - Secondary amine - Secondary aliphatic amine - Ether - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrochloride - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 311.220 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 310.101 Da
• Monoisotopic Mass: 310.101 Da
• Topological Polar Surface Area: 33.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 221.000
• 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: 3

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