3-(3,4-Dimethylanilino)-1-thiophen-2-yl-1-propanone , CAS No.338988-74-2

CAS: 338988-74-2 Cat. No.: D999844 Molecular Weight: 259.37 PubChem CID: 855037

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)NCCC(=O)C2=CC=CS2)C
• IUPAC Name: 3-(3,4-dimethylanilino)-1-thiophen-2-ylpropan-1-one
• InChIKey: IPSGMVQTYVHYFL-UHFFFAOYSA-N
• INCHI: 1S/C15H17NOS/c1-11-5-6-13(10-12(11)2)16-8-7-14(17)15-4-3-9-18-15/h3-6,9-10,16H,7-8H2,1-2H3
• Isomeric SMILES: CC1=C(C=C(C=C1)NCCC(=O)C2=CC=CS2)C
• PubChem CID: 855037
• Molecular Weight: 259.37

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Xylenes
• Intermediate Tree Nodes: Not available
• Direct Parent: o-Xylenes
• Alternative Parents: Phenylalkylamines Aryl alkyl ketones Aniline and substituted anilines Secondary alkylarylamines Beta-amino ketones Thiophenes Heteroaromatic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: O-xylene - Phenylalkylamine - Aniline or substituted anilines - Aryl alkyl ketone - Aryl ketone - Secondary aliphatic/aromatic amine - Beta-aminoketone - Thiophene - Heteroaromatic compound - Ketone - Secondary amine - Organoheterocyclic compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-xylenes. These are aromatic compounds that contain a o-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 2-positions.
• 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: 259.399 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 259.103 Da
• Monoisotopic Mass: 259.103 Da
• Topological Polar Surface Area: 57.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 282.000
• 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