N-(2,4-Dimethoxybenzyl)-6-fluoropyridin-2-amine - ≥98% , CAS No.1275088-21-5

CAS: 1275088-21-5 Cat. No.: N980110 PubChem CID: 55136848

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=CC(=C(C=C1)CNC2=NC(=CC=C2)F)OC
• IUPAC Name: N-[(2,4-dimethoxyphenyl)methyl]-6-fluoropyridin-2-amine
• InChIKey: WZZNHJDVCVBIPX-UHFFFAOYSA-N
• INCHI: 1S/C14H15FN2O2/c1-18-11-7-6-10(12(8-11)19-2)9-16-14-5-3-4-13(15)17-14/h3-8H,9H2,1-2H3,(H,16,17)
• Isomeric SMILES: COC1=CC(=C(C=C1)CNC2=NC(=CC=C2)F)OC
• PubChem CID: 55136848

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-benzylaminopyridines
• Alternative Parents: Dimethoxybenzenes Phenoxy compounds Anisoles Secondary alkylarylamines Aminopyridines and derivatives Alkyl aryl ethers 2-halopyridines Imidolactams Aryl fluorides Heteroaromatic compounds Azacyclic compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-benzylaminopyridine - M-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Aminopyridine - 2-halopyridine - Secondary aliphatic/aromatic amine - Aryl fluoride - Aryl halide - Imidolactam - Pyridine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Ether - Secondary amine - Organohalogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-benzylaminopyridines. These are aromatic compounds containing pyridine ring substituted at the 2-position by a benzylamine 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

Chemical and Physical Properties

• Molecular Weight: 262.280 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 262.112 Da
• Monoisotopic Mass: 262.112 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 268.000
• 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