Propylamine, N,N-bis(2-chloroethyl)- - ≥97% , CAS No.621-68-1

CAS: 621-68-1 Cat. No.: P1049749 Molecular Weight: 184.1 PubChem CID: 69309

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCCN(CCCl)CCCl
• IUPAC Name: N,N-bis(2-chloroethyl)propan-1-amine
• InChIKey: XPOTXXGDCPYFGR-UHFFFAOYSA-N
• INCHI: 1S/C7H15Cl2N/c1-2-5-10(6-3-8)7-4-9/h2-7H2,1H3
• Isomeric SMILES: CCCN(CCCl)CCCl
• PubChem CID: 69309
• Molecular Weight: 184.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Nitrogen mustard compounds

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Nitrogen mustard compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrogen mustard compounds
• Alternative Parents: Trialkylamines Organopnictogen compounds Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Nitrogen mustard - Tertiary aliphatic amine - Tertiary amine - Organopnictogen compound - Hydrocarbon derivative - Organochloride - Organohalogen compound - Amine - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrogen mustard compounds. These are compounds having two beta-haloalkyl groups bound to a nitrogen 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: 184.100 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 183.058 Da
• Monoisotopic Mass: 183.058 Da
• Topological Polar Surface Area: 3.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 62.600
• 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