[4-(4-chlorophenyl)-1-methyltetrahydro-1H-pyrrol-3-yl](2-thienyl)methanone - ≥90% , CAS No.343374-81-2

CAS: 343374-81-2 Cat. No.: C974190 Molecular Weight: 305.83 PubChem CID: 3815132

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CN1CC(C(C1)C(=O)C2=CC=CS2)C3=CC=C(C=C3)Cl
• IUPAC Name: [4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-thiophen-2-ylmethanone
• InChIKey: DQDLEPZVHJFUCX-UHFFFAOYSA-N
• INCHI: 1S/C16H16ClNOS/c1-18-9-13(11-4-6-12(17)7-5-11)14(10-18)16(19)15-3-2-8-20-15/h2-8,13-14H,9-10H2,1H3
• Isomeric SMILES: CN1CC(C(C1)C(=O)C2=CC=CS2)C3=CC=C(C=C3)Cl
• PubChem CID: 3815132
• Molecular Weight: 305.83

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: Aryl alkyl ketones Chlorobenzenes Aralkylamines N-alkylpyrrolidines Gamma-amino ketones Beta-amino ketones Aryl chlorides Thiophenes Pyrroles Heteroaromatic compounds Trialkylamines Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylpyrrolidine - Aryl ketone - Aryl alkyl ketone - Chlorobenzene - Halobenzene - Aralkylamine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Beta-aminoketone - Gamma-aminoketone - N-alkylpyrrolidine - Benzenoid - Pyrrole - Heteroaromatic compound - Thiophene - Tertiary amine - Tertiary aliphatic amine - Ketone - Azacycle - Organic oxide - Organohalogen compound - Organic oxygen compound - Amine - Organochloride - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - 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: 305.800 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 305.064 Da
• Monoisotopic Mass: 305.064 Da
• Topological Polar Surface Area: 48.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 356.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1