N-[(2-methoxyphenyl)methyl]isoquinolin-5-amine - ≥95% , CAS No.1152972-67-2

CAS: 1152972-67-2 Cat. No.: N988663 Peso molecular: 264.32 PubChem CID: 43229358

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=CC=C1CNC2=CC=CC3=C2C=CN=C3
• IUPAC Name: N-[(2-methoxyphenyl)methyl]isoquinolin-5-amine
• InChIKey: MFCNEKPAKPOAEE-UHFFFAOYSA-N
• INCHI: 1S/C17H16N2O/c1-20-17-8-3-2-5-14(17)12-19-16-7-4-6-13-11-18-10-9-15(13)16/h2-11,19H,12H2,1H3
• Isómeros SMILES: COC1=CC=CC=C1CNC2=CC=CC3=C2C=CN=C3
• PubChem CID: 43229358
• Peso molecular: 264.32

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Aminoquinolines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminoquinolines and derivatives
• Alternative Parents: Isoquinolines and derivatives Phenylmethylamines Phenoxy compounds Methoxybenzenes Benzylamines Anisoles Secondary alkylarylamines Aralkylamines Alkyl aryl ethers Pyridines and derivatives Heteroaromatic compounds Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aminoquinoline - Isoquinoline - Anisole - Benzylamine - Phenoxy compound - Phenol ether - Phenylmethylamine - Methoxybenzene - Secondary aliphatic/aromatic amine - Alkyl aryl ether - Aralkylamine - Benzenoid - Pyridine - Monocyclic benzene moiety - Heteroaromatic compound - Secondary amine - Azacycle - Ether - Organic oxygen compound - Amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 264.320 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 264.126 Da
• Monoisotopic Mass: 264.126 Da
• Topological Polar Surface Area: 34.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 297.000
• 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