1-(4-Aminophenyl)-3-methylimidazolidin-2-one - ≥95% , CAS No.95182-37-9

CAS: 95182-37-9 Cat. No.: M730665 Molecular Weight: 191.23 PubChem CID: 22346446

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1CCN(C1=O)C2=CC=C(C=C2)N
• IUPAC Name: 1-(4-aminophenyl)-3-methylimidazolidin-2-one
• InChIKey: KJWAFEWCKMCUMR-UHFFFAOYSA-N
• INCHI: 1S/C10H13N3O/c1-12-6-7-13(10(12)14)9-4-2-8(11)3-5-9/h2-5H,6-7,11H2,1H3
• Isomeric SMILES: CN1CCN(C1=O)C2=CC=C(C=C2)N
• PubChem CID: 22346446
• Molecular Weight: 191.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Imidazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylimidazolidines
• Alternative Parents: Aniline and substituted anilines Imidazolidinones Ureas Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylimidazolidine - Aniline or substituted anilines - Monocyclic benzene moiety - Imidazolidinone - Benzenoid - Urea - Azacycle - Hydrocarbon derivative - Primary amine - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylimidazolidines. These are polycyclic compounds containing an imidazoline substituted by 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: 191.230 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 191.106 Da
• Monoisotopic Mass: 191.106 Da
• Topological Polar Surface Area: 49.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 223.000
• 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