1-(2-furoyl)-2-methyl-N-phenyl-1,2,3,4-tetrahydroquinolin-4-amine , CAS No.301655-67-4

CAS: 301655-67-4 Cat. No.: F1059662 PubChem CID: 2840413

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1CC(C2=CC=CC=C2N1C(=O)C3=CC=CO3)NC4=CC=CC=C4
• IUPAC Name: (4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(furan-2-yl)methanone
• InChIKey: YGELMAGAUGHTDT-UHFFFAOYSA-N
• INCHI: 1S/C21H20N2O2/c1-15-14-18(22-16-8-3-2-4-9-16)17-10-5-6-11-19(17)23(15)21(24)20-12-7-13-25-20/h2-13,15,18,22H,14H2,1H3
• Isomeric SMILES: CC1CC(C2=CC=CC=C2N1C(=O)C3=CC=CO3)NC4=CC=CC=C4
• Alternate CAS: 301655-67-4
• PubChem CID: 2840413

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Aminoquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Aminoquinolines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-aminoquinolines
• Alternative Parents: Hydroquinolines Phenylalkylamines Furoic acid and derivatives Aniline and substituted anilines 2-heteroaryl carboxamides Secondary alkylarylamines Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-aminoquinoline - Tetrahydroquinoline - 2-heteroaryl carboxamide - Furoic acid or derivatives - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Tertiary carboxylic acid amide - Furan - Carboxamide group - Amino acid or derivatives - Oxacycle - Azacycle - Secondary amine - Carboxylic acid derivative - Organic oxide - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Amine - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system.
• 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: 332.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 332.152 Da
• Monoisotopic Mass: 332.152 Da
• Topological Polar Surface Area: 45.500 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 463.000
• 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