1-Benzyl-5-(aminomethyl)piperidin-2-one - ≥95% , CAS No.1272756-11-2

CAS: 1272756-11-2 Cat. No.: B734923 Peso molecular: 218.29 PubChem CID: 71432776

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Propiedades del producto

• ALogP: 0.6

Nombres e identificadores

• Sonrisas canónicas: C1CC(=O)N(CC1CN)CC2=CC=CC=C2
• IUPAC Name: 5-(aminomethyl)-1-benzylpiperidin-2-one
• InChIKey: FEFJBHGNEBOGRH-UHFFFAOYSA-N
• INCHI: 1S/C13H18N2O/c14-8-12-6-7-13(16)15(10-12)9-11-4-2-1-3-5-11/h1-5,12H,6-10,14H2
• Isómeros SMILES: C1CC(=O)N(CC1CN)CC2=CC=CC=C2
• PubChem CID: 71432776
• Peso molecular: 218.29

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: Delta amino acids and derivatives Piperidinones Delta lactams Benzene and substituted derivatives Tertiary carboxylic acid amides Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Delta amino acid or derivatives - N-benzylpiperidine - Delta-lactam - Piperidinone - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Lactam - Carboxamide group - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Primary aliphatic amine - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen 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: 218.290 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 218.142 Da
• Monoisotopic Mass: 218.142 Da
• Topological Polar Surface Area: 46.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 236.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1