1-(1-Phenylethyl)pyrrolidin-3-one - ≥95% , CAS No.1086384-99-7

CAS: 1086384-99-7 Cat. No.: P1267615 Molecular Weight: 189.25 PubChem CID: 43314820

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C1=CC=CC=C1)N2CCC(=O)C2
• IUPAC Name: 1-(1-phenylethyl)pyrrolidin-3-one
• InChIKey: BZZUUBALEPRFAN-UHFFFAOYSA-N
• INCHI: 1S/C12H15NO/c1-10(11-5-3-2-4-6-11)13-8-7-12(14)9-13/h2-6,10H,7-9H2,1H3
• Isomeric SMILES: CC(C1=CC=CC=C1)N2CCC(=O)C2
• PubChem CID: 43314820
• Molecular Weight: 189.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aralkylamines
• Alternative Parents: Pyrrolidine-3-ones N-alkylpyrrolidines Benzene and substituted derivatives Trialkylamines Cyclic ketones Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aralkylamine - Monocyclic benzene moiety - Pyrrolidone - 3-pyrrolidone - Benzenoid - N-alkylpyrrolidine - Pyrrolidine - Ketone - Cyclic ketone - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl 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: 189.250 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 189.115 Da
• Monoisotopic Mass: 189.115 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 208.000
• 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