1-(2,3-Dimethylindolyl)-3-(phenylamino)propan-2-ol , CAS No.397882-20-1

CAS: 397882-20-1 Cat. No.: D1038846 PubChem CID: 2897461

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(N(C2=CC=CC=C12)CC(CNC3=CC=CC=C3)O)C
• IUPAC Name: 1-anilino-3-(2,3-dimethylindol-1-yl)propan-2-ol
• InChIKey: PAJRUSOEFAOLLP-UHFFFAOYSA-N
• INCHI: 1S/C19H22N2O/c1-14-15(2)21(19-11-7-6-10-18(14)19)13-17(22)12-20-16-8-4-3-5-9-16/h3-11,17,20,22H,12-13H2,1-2H3
• Isómeros SMILES: CC1=C(N(C2=CC=CC=C12)CC(CNC3=CC=CC=C3)O)C
• PubChem CID: 2897461

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Indoles
        • Level5 3-alkylindoles
          • Level6 3-methylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: 3-alkylindoles
• Direct Parent: 3-methylindoles
• Alternative Parents: N-alkylindoles Phenylalkylamines Aniline and substituted anilines Secondary alkylarylamines Substituted pyrroles Heteroaromatic compounds Secondary alcohols 1,2-aminoalcohols Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-methylindole - N-alkylindole - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Secondary alcohol - 1,2-aminoalcohol - Secondary amine - Azacycle - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Alcohol - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 3-methylindoles. These are aromatic heterocyclic compounds that contain an indole moiety substituted at the 3-position with a methyl 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

Propiedades químicas y físicas

• Peso molecular: 294.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 294.173 Da
• Monoisotopic Mass: 294.173 Da
• Topological Polar Surface Area: 37.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 342.000
• 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