2-(Cyclopropylamino)-2-methylpropanenitrile - ≥95% , CAS No.791079-94-2

CAS: 791079-94-2 Cat. No.: C1043742 Molecular Weight: 124.18 EC Number: 118-340-4 PubChem CID: 2530247

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C#N)NC1CC1
• IUPAC Name: 2-(cyclopropylamino)-2-methylpropanenitrile
• InChIKey: SBWSWYVBEZGYLW-UHFFFAOYSA-N
• INCHI: 1S/C7H12N2/c1-7(2,5-8)9-6-3-4-6/h6,9H,3-4H2,1-2H3
• Isomeric SMILES: CC(C)(C#N)NC1CC1
• PubChem CID: 2530247
• Molecular Weight: 124.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Organic cyanides
        • Level5 Nitriles
          • Level6 Alpha-aminonitriles

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Organic cyanides
• Intermediate Tree Nodes: Nitriles
• Direct Parent: Alpha-aminonitriles
• Alternative Parents: Dialkylamines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Alpha-aminonitrile - Secondary amine - Secondary aliphatic amine - Organopnictogen compound - Hydrocarbon derivative - Amine - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha-aminonitriles. These are organonitrogen compounds that contain an amino group located on the carbon at the position alpha to a carbonitrile group. They have the general formula RC(NH2)C#N, where the amine group can be substituted.
• 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: 124.180 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 124.1 Da
• Monoisotopic Mass: 124.1 Da
• Topological Polar Surface Area: 35.800 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 148.000
• 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