1-(4-{2-[Methyl(2-pyridinyl)amino]ethoxy}phenyl)-1-ethanol - ≥90% , CAS No.439097-54-8

CAS: 439097-54-8 Cat. No.: M977909 Peso molecular: 272.35 PubChem CID: 4421960

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: CC(C1=CC=C(C=C1)OCCN(C)C2=CC=CC=N2)O
• IUPAC Name: 1-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]ethanol
• InChIKey: JHFMLKWNHQRDEB-UHFFFAOYSA-N
• INCHI: 1S/C16H20N2O2/c1-13(19)14-6-8-15(9-7-14)20-12-11-18(2)16-5-3-4-10-17-16/h3-10,13,19H,11-12H2,1-2H3
• Isómeros SMILES: CC(C1=CC=C(C=C1)OCCN(C)C2=CC=CC=N2)O
• PubChem CID: 4421960
• Peso molecular: 272.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Dialkylarylamines Aminopyridines and derivatives Alkyl aryl ethers Imidolactams Heteroaromatic compounds Secondary alcohols Azacyclic compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Dialkylarylamine - Alkyl aryl ether - Aminopyridine - Monocyclic benzene moiety - Pyridine - Imidolactam - Heteroaromatic compound - Secondary alcohol - Organoheterocyclic compound - Azacycle - Ether - Alcohol - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic alcohol - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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: 272.340 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 272.152 Da
• Monoisotopic Mass: 272.152 Da
• Topological Polar Surface Area: 45.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 267.000
• 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