3-((2-Hydroxyethyl)amino)propanenitrile - ≥95% , CAS No.33759-44-3

CAS: 33759-44-3 Cat. No.: A727199 Formula: C₅H₁₀N₂O Peso molecolare: 114.15 PubChem CID: 12937371

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: C(CNCCO)C#N
• IUPAC Name: 3-(2-hydroxyethylamino)propanenitrile
• InChIKey: ROCLWVMUUOCSKR-UHFFFAOYSA-N
• INCHI: 1S/C5H10N2O/c6-2-1-3-7-4-5-8/h7-8H,1,3-5H2
• Isomeri SMILES: C(CNCCO)C#N
• PubChem CID: 12937371
• Peso molecolare: 114.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Classe Organonitrogen compounds
      • Subclass Amines
        • Level5 Alkanolamines
          • Level6 1,2-aminoalcohols

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Classe: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Alkanolamines
• Direct Parent: 1,2-aminoalcohols
• Alternative Parents: Nitriles Dialkylamines Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 1,2-aminoalcohol - Secondary amine - Nitrile - Carbonitrile - Secondary aliphatic amine - Organic oxygen compound - Cyanide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 114.150 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 114.079 Da
• Monoisotopic Mass: 114.079 Da
• Topological Polar Surface Area: 56.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 83.700
• 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