N2,N2-dimethyl-5H,6H,7H-cyclopenta(b)pyridine-2,4-diamine - ≥95% , CAS No.297757-58-5

CAS: 297757-58-5 Cat. No.: N988023 Molecular Weight: 177.250 EC Number: 827-234-3

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN(C)C1=NC2=C(CCC2)C(=C1)N
• IUPAC Name: 2-N,2-N-dimethyl-6,7-dihydro-5H-cyclopenta[b]pyridine-2,4-diamine
• InChIKey: HXLDQWPXDLGJSI-UHFFFAOYSA-N
• INCHI: 1S/C10H15N3/c1-13(2)10-6-8(11)7-4-3-5-9(7)12-10/h6H,3-5H2,1-2H3,(H2,11,12)
• Molecular Weight: 177.250

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Tertiary alkylarylamines
            • Level7 Dialkylarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines - Tertiary alkylarylamines
• Direct Parent: Dialkylarylamines
• Alternative Parents: Aminopyridines and derivatives Imidolactams Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dialkylarylamine - Aminopyridine - Imidolactam - Pyridine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic 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: 177.250 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 177.127 Da
• Monoisotopic Mass: 177.127 Da
• Topological Polar Surface Area: 42.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 181.000
• 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