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

CAS: 6392-45-6 Cat. No.: X1030495 Molecular Weight: 151.21 PubChem CID: 6454756

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CC1=CC(=CC(=C1NC)C)O
• PubChem CID: 6454756
• Molecular Weight: 151.21

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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