4-Amino-1-(4-methylphenyl)pyrrolidin-2-one - ≥95% , CAS No.1114823-56-1

CAS: 1114823-56-1 Cat. No.: A1024556 Molecular Weight: 190.24 PubChem CID: 20110065

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)N2CC(CC2=O)N
• IUPAC Name: 4-amino-1-(4-methylphenyl)pyrrolidin-2-one
• InChIKey: WJFDJEKZICKYTJ-UHFFFAOYSA-N
• INCHI: 1S/C11H14N2O/c1-8-2-4-10(5-3-8)13-7-9(12)6-11(13)14/h2-5,9H,6-7,12H2,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)N2CC(CC2=O)N
• PubChem CID: 20110065
• Molecular Weight: 190.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Beta amino acids and derivatives Toluenes Pyrrolidine-2-ones Tertiary carboxylic acid amides Pyrroles Lactams Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Beta amino acid or derivatives - 1-phenylpyrrolidine - Toluene - Benzenoid - Monocyclic benzene moiety - 2-pyrrolidone - Pyrrolidone - Tertiary carboxylic acid amide - Pyrrole - Amino acid or derivatives - Carboxamide group - Lactam - Azacycle - Carboxylic acid derivative - Organic oxide - Organonitrogen compound - Primary aliphatic amine - Organooxygen compound - Organic oxygen compound - Primary amine - Carbonyl group - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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: 190.240 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 190.111 Da
• Monoisotopic Mass: 190.111 Da
• Topological Polar Surface Area: 46.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 221.000
• 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