3,5-Xylenol, 4-(methylamino)- , CAS No.6392-45-6

CAS: 6392-45-6 Cat. No.: X1030495 Peso molecular: 151.21 PubChem CID: 6454756

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=CC(=C1NC)C)O
• IUPAC Name: 3,5-dimethyl-4-(methylamino)phenol
• InChIKey: XIKYMZVOSLTMLK-UHFFFAOYSA-N
• INCHI: 1S/C9H13NO/c1-6-4-8(11)5-7(2)9(6)10-3/h4-5,10-11H,1-3H3
• Isómeros SMILES: CC1=CC(=CC(=C1NC)C)O
• PubChem CID: 6454756
• Peso molecular: 151.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenols
      • Subclass Cresols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenols
• Subclass: Cresols
• Intermediate Tree Nodes: Not available
• Direct Parent: Meta cresols
• Alternative Parents: p-Aminophenols m-Xylenes Phenylalkylamines Aniline and substituted anilines Secondary alkylarylamines 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminophenol - M-cresol - Aniline or substituted anilines - Phenylalkylamine - Xylene - M-xylene - P-aminophenol - Secondary aliphatic/aromatic amine - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Secondary amine - Hydrocarbon derivative - Amine - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as meta cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively.
• 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: 151.210 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 151.1 Da
• Monoisotopic Mass: 151.1 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 115.000
• 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