3-(4-Aminophenyl)-1,4-dimethylpiperazin-2-one - ≥95% , CAS No.1133433-92-7

CAS: 1133433-92-7 Cat. No.: A1282873 Molecular Weight: 219.28

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1CCN(C(=O)C1C2=CC=C(C=C2)N)C
• IUPAC Name: 3-(4-aminophenyl)-1,4-dimethylpiperazin-2-one
• InChIKey: SJONZLNUSKUBNO-UHFFFAOYSA-N
• INCHI: 1S/C12H17N3O/c1-14-7-8-15(2)12(16)11(14)9-3-5-10(13)6-4-9/h3-6,11H,7-8,13H2,1-2H3
• Molecular Weight: 219.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: Alpha amino acids and derivatives Aniline and substituted anilines N-methylpiperazines Aralkylamines Tertiary carboxylic acid amides Trialkylamines Lactams Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - Alpha-amino acid or derivatives - Aniline or substituted anilines - N-methylpiperazine - Aralkylamine - N-alkylpiperazine - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Lactam - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Carbonyl group - Primary amine - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine 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: 219.280 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 219.137 Da
• Monoisotopic Mass: 219.137 Da
• Topological Polar Surface Area: 49.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 261.000
• 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