3-(Piperazine-1-carbonyl)aniline , CAS No.229634-09-7

CAS: 229634-09-7 Cat. No.: P953630 Molecular Weight: 205.260

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCN1)C(=O)C2=CC(=CC=C2)N
• IUPAC Name: (3-aminophenyl)-piperazin-1-ylmethanone
• InChIKey: IJYVPSDPBBQRKT-UHFFFAOYSA-N
• INCHI: 1S/C11H15N3O/c12-10-3-1-2-9(8-10)11(15)14-6-4-13-5-7-14/h1-3,8,13H,4-7,12H2
• Molecular Weight: 205.260

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzamides
• Alternative Parents: Benzamides Benzoyl derivatives Aniline and substituted anilines Piperazines Tertiary carboxylic acid amides Tertiary amines Amino acids and derivatives Dialkylamines Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminobenzamide - Benzamide - Benzoyl - Aniline or substituted anilines - 1,4-diazinane - Piperazine - Tertiary carboxylic acid amide - Tertiary amine - Amino acid or derivatives - Carboxamide group - Organoheterocyclic compound - Secondary amine - Azacycle - Carboxylic acid derivative - Secondary aliphatic amine - Primary amine - Amine - Organonitrogen compound - Organooxygen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the benzene ring.
• 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: 205.260 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 205.122 Da
• Monoisotopic Mass: 205.122 Da
• Topological Polar Surface Area: 58.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 226.000
• 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