N-methylisoquinolin-1-amine - ≥95% , CAS No.46000-11-7

CAS: 46000-11-7 Cat. No.: N1057587 Molecular Weight: 158.2 EC Number: 960-485-8 PubChem CID: 22978454

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CNC1=NC=CC2=CC=CC=C21
• IUPAC Name: N-methylisoquinolin-1-amine
• InChIKey: BILUZSWZYDFPMN-UHFFFAOYSA-N
• INCHI: 1S/C10H10N2/c1-11-10-9-5-3-2-4-8(9)6-7-12-10/h2-7H,1H3,(H,11,12)
• Isomeric SMILES: CNC1=NC=CC2=CC=CC=C21
• PubChem CID: 22978454
• Molecular Weight: 158.2

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: Isoquinolines and derivatives Aminopyridines and derivatives Imidolactams Benzenoids Heteroaromatic compounds Azacyclic compounds Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aminoquinoline - Isoquinoline - Aminopyridine - Imidolactam - Benzenoid - Pyridine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen 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: 158.200 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 158.084 Da
• Monoisotopic Mass: 158.084 Da
• Topological Polar Surface Area: 24.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 147.000
• 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