N1-(1-benzylpiperidin-4-yl)benzene-1,2-diamine , CAS No.57718-47-5

CAS: 57718-47-5 Cat. No.: N1070056 Peso molecular: 281.4 PubChem CID: 93779

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCC1NC2=CC=CC=C2N)CC3=CC=CC=C3
• IUPAC Name: 2-N-(1-benzylpiperidin-4-yl)benzene-1,2-diamine
• InChIKey: MHXACMFKKGZLNW-UHFFFAOYSA-N
• INCHI: 1S/C18H23N3/c19-17-8-4-5-9-18(17)20-16-10-12-21(13-11-16)14-15-6-2-1-3-7-15/h1-9,16,20H,10-14,19H2
• Isómeros SMILES: C1CN(CCC1NC2=CC=CC=C2N)CC3=CC=CC=C3
• PubChem CID: 93779
• Peso molecular: 281.4

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: Phenylmethylamines Phenylalkylamines Benzylamines Aniline and substituted anilines Secondary alkylarylamines Aminopiperidines Trialkylamines Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Benzylamine - Phenylmethylamine - Aniline or substituted anilines - Phenylalkylamine - Aralkylamine - Secondary aliphatic/aromatic amine - 4-aminopiperidine - Benzenoid - Monocyclic benzene moiety - Tertiary aliphatic amine - Tertiary amine - Secondary amine - Azacycle - Primary amine - Organonitrogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - 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: 281.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 281.189 Da
• Monoisotopic Mass: 281.189 Da
• Topological Polar Surface Area: 41.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 293.000
• 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