N1-(4-methylquinolin-2-yl)ethane-1,2-diamine , CAS No.91642-90-9

CAS: 91642-90-9 Cat. No.: N1069079 Molecular Weight: 201.273 PubChem CID: 1847837

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=NC2=CC=CC=C12)NCCN
• IUPAC Name: N'-(4-methylquinolin-2-yl)ethane-1,2-diamine
• InChIKey: JVPDKSSMRDYHSG-UHFFFAOYSA-N
• INCHI: 1S/C12H15N3/c1-9-8-12(14-7-6-13)15-11-5-3-2-4-10(9)11/h2-5,8H,6-7,13H2,1H3,(H,14,15)
• Isomeric SMILES: CC1=CC(=NC2=CC=CC=C12)NCCN
• PubChem CID: 1847837
• Molecular Weight: 201.273

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: Secondary alkylarylamines Methylpyridines Aminopyridines and derivatives Imidolactams Benzenoids Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aminoquinoline - Aminopyridine - Methylpyridine - Secondary aliphatic/aromatic amine - Pyridine - Imidolactam - Benzenoid - Heteroaromatic compound - Azacycle - Secondary amine - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Primary aliphatic amine - Organopnictogen compound - Amine - Organic nitrogen compound - 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: 201.270 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 201.127 Da
• Monoisotopic Mass: 201.127 Da
• Topological Polar Surface Area: 50.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 195.000
• 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