3-[(3-Aminopropyl)amino]-1-propanol , CAS No.40226-15-1

CAS: 40226-15-1 Cat. No.: A1055967 Molecular Weight: 132.21 PubChem CID: 13783517

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C(CN)CNCCCO
• IUPAC Name: 3-(3-aminopropylamino)propan-1-ol
• InChIKey: LJSUIIHXGIFTAO-UHFFFAOYSA-N
• INCHI: 1S/C6H16N2O/c7-3-1-4-8-5-2-6-9/h8-9H,1-7H2
• Isomeric SMILES: C(CN)CNCCCO
• PubChem CID: 13783517
• Molecular Weight: 132.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Alkanolamines
          • Level6 1,3-aminoalcohols

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Alkanolamines
• Direct Parent: 1,3-aminoalcohols
• Alternative Parents: Dialkylamines Primary alcohols Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 1,3-aminoalcohol - Secondary amine - Secondary aliphatic amine - Organic oxygen compound - Hydrocarbon derivative - Primary amine - Primary alcohol - Organooxygen compound - Primary aliphatic amine - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3-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 C3 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

Chemical and Physical Properties

• Molecular Weight: 132.200 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 132.126 Da
• Monoisotopic Mass: 132.126 Da
• Topological Polar Surface Area: 58.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 50.300
• 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