N~1~-(3-Aminopropyl)butane-1,4-diamine--hydrogen chloride (1/1) , CAS No.133448-26-7

CAS: 133448-26-7 Cat. No.: N971075 Molecular Weight: 181.710

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C(CCNCCCN)CN.Cl
• IUPAC Name: N'-(3-aminopropyl)butane-1,4-diamine;hydrochloride
• InChIKey: WRROLJSGZKCWGR-UHFFFAOYSA-N
• INCHI: 1S/C7H19N3.ClH/c8-4-1-2-6-10-7-3-5-9;/h10H,1-9H2;1H
• Molecular Weight: 181.710

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Secondary amines
          • Level6 Dialkylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Secondary amines
• Direct Parent: Dialkylamines
• Alternative Parents: Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Secondary aliphatic amine - Hydrocarbon derivative - Hydrochloride - Primary amine - Primary aliphatic amine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.
• 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: 181.710 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 181.135 Da
• Monoisotopic Mass: 181.135 Da
• Topological Polar Surface Area: 64.099 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 56.800
• 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: 2

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