1-(2-Nitrophenyl)piperidin-4-amine hydrochloride , CAS No.1286274-86-9

CAS: 1286274-86-9 Cat. No.: N937728 PubChem CID: 53255922

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCC1N)C2=CC=CC=C2[N+](=O)[O-].Cl
• IUPAC Name: 1-(2-nitrophenyl)piperidin-4-amine;hydrochloride
• InChIKey: WKXGCQCWMCCFNH-UHFFFAOYSA-N
• INCHI: 1S/C11H15N3O2.ClH/c12-9-5-7-13(8-6-9)10-3-1-2-4-11(10)14(15)16;/h1-4,9H,5-8,12H2;1H
• Isomeric SMILES: C1CN(CCC1N)C2=CC=CC=C2[N+](=O)[O-].Cl
• PubChem CID: 53255922

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Dialkylarylamines Aniline and substituted anilines Aminopiperidines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Nitrobenzene - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - 4-aminopiperidine - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Organic nitro compound - Tertiary amine - Organic oxoazanium - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Hydrochloride - Organic nitrogen compound - Primary amine - Hydrocarbon derivative - Organonitrogen compound - Amine - Organic oxide - Organopnictogen compound - Organic salt - Organic oxygen compound - Primary aliphatic amine - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
• 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

Chemical and Physical Properties

• Molecular Weight: 257.720 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 257.093 Da
• Monoisotopic Mass: 257.093 Da
• Topological Polar Surface Area: 75.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 246.000
• 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

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