3,5-Dimethyl-2-(morpholinomethyl)benzenol , CAS No.14944-83-3

CAS: 14944-83-3 Cat. No.: D1276624 Peso molecular: 221.3 PubChem CID: 585544

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=C(C(=C1)O)CN2CCOCC2)C
• IUPAC Name: 3,5-dimethyl-2-(morpholin-4-ylmethyl)phenol
• InChIKey: YQOZOAAEHOXIRK-UHFFFAOYSA-N
• INCHI: 1S/C13H19NO2/c1-10-7-11(2)12(13(15)8-10)9-14-3-5-16-6-4-14/h7-8,15H,3-6,9H2,1-2H3
• Isómeros SMILES: CC1=CC(=C(C(=C1)O)CN2CCOCC2)C
• PubChem CID: 585544
• Peso molecular: 221.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: m-Xylenes Meta cresols Benzylamines Aralkylamines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Morpholines Trialkylamines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylamine - M-cresol - M-xylene - Xylene - Phenylmethylamine - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aralkylamine - Morpholine - Oxazinane - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Ether - Dialkyl ether - Oxacycle - Azacycle - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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: 221.290 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 221.142 Da
• Monoisotopic Mass: 221.142 Da
• Topological Polar Surface Area: 32.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 216.000
• 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