N-(2-methoxy-5-methylphenyl)-8-nitroquinolin-2-amine - ≥95% , CAS No.330663-18-8

CAS: 330663-18-8 Cat. No.: N957908 PubChem CID: 2904730

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)OC)NC2=NC3=C(C=CC=C3[N+](=O)[O-])C=C2
• IUPAC Name: N-(2-methoxy-5-methylphenyl)-8-nitroquinolin-2-amine
• InChIKey: AQQILTSRTGYDRG-UHFFFAOYSA-N
• INCHI: 1S/C17H15N3O3/c1-11-6-8-15(23-2)13(10-11)18-16-9-7-12-4-3-5-14(20(21)22)17(12)19-16/h3-10H,1-2H3,(H,18,19)
• Isomeric SMILES: CC1=CC(=C(C=C1)OC)NC2=NC3=C(C=CC=C3[N+](=O)[O-])C=C2
• Alternate CAS: 330663-18-8
• PubChem CID: 2904730

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Aminoquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Aminoquinolines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminoquinolines and derivatives
• Alternative Parents: Methoxyanilines Phenoxy compounds Anisoles Methoxybenzenes Nitroaromatic compounds Toluenes Alkyl aryl ethers Aminopyridines and derivatives Imidolactams Heteroaromatic compounds Organic oxoazanium compounds Secondary amines Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic zwitterions Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aminoquinoline - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Phenol ether - Methoxybenzene - Aniline or substituted anilines - Alkyl aryl ether - Aminopyridine - Toluene - Monocyclic benzene moiety - Pyridine - Imidolactam - Benzenoid - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Secondary amine - Propargyl-type 1,3-dipolar organic compound - Azacycle - Ether - Organic oxoazanium - Organic zwitterion - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system.
• 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: 309.320 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 309.111 Da
• Monoisotopic Mass: 309.111 Da
• Topological Polar Surface Area: 80.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 414.000
• 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