1-[(2-Aminophenyl)methyl]pyrrolidin-2-one hydrochloride - ≥98% , CAS No.1197625-41-4

CAS: 1197625-41-4 Cat. No.: A995547 Molecular Weight: 226.7 PubChem CID: 45792103

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CC(=O)N(C1)CC2=CC=CC=C2N.Cl
• IUPAC Name: 1-[(2-aminophenyl)methyl]pyrrolidin-2-one;hydrochloride
• InChIKey: FGIMXDLSZYGWLI-UHFFFAOYSA-N
• INCHI: 1S/C11H14N2O.ClH/c12-10-5-2-1-4-9(10)8-13-7-3-6-11(13)14;/h1-2,4-5H,3,6-8,12H2;1H
• Isomeric SMILES: C1CC(=O)N(C1)CC2=CC=CC=C2N.Cl
• PubChem CID: 45792103
• Molecular Weight: 226.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Pyrrolidine-2-ones N-alkylpyrrolidines Tertiary carboxylic acid amides Tertiary amines Lactams Amino acids and derivatives Azacyclic compounds Primary amines Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aniline or substituted anilines - Pyrrolidone - 2-pyrrolidone - N-alkylpyrrolidine - Pyrrolidine - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Amino acid or derivatives - Tertiary amine - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Hydrochloride - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• 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: 226.700 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 226.087 Da
• Monoisotopic Mass: 226.087 Da
• Topological Polar Surface Area: 46.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 217.000
• 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: 2

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