An official website of the United States government

Acetamide, 2-(N-(2-chloroethyl)-N-(2-chloropropyl)amino)-, monohydrochloride

PubChem CID
59590
Structure
Acetamide, 2-(N-(2-chloroethyl)-N-(2-chloropropyl)amino)-, monohydrochloride_small.png
Acetamide, 2-(N-(2-chloroethyl)-N-(2-chloropropyl)amino)-, monohydrochloride_3D_Structure.png
Molecular Formula
Synonyms
  • 2-(N-(2-Chloroethyl)-N-(2-chloropropyl)amino)acetamide monohydrochloride
  • 102585-41-1
  • 2-(N-(2-Chloroethyl)-2-chloropropylamino)acetamide hydrochloride
  • ACETAMIDE, 2-(N-(2-CHLOROETHYL)-N-(2-CHLOROPROPYL)AMINO)-, MONOHYDROCHLORIDE
Molecular Weight
249.6 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Acetamide, 2-(N-(2-chloroethyl)-N-(2-chloropropyl)amino)-, monohydrochloride.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2-amino-2-oxoethyl)-(2-chloroethyl)-(2-chloropropyl)azanium;chloride
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C7H14Cl2N2O.ClH/c1-6(9)4-11(3-2-8)5-7(10)12;/h6H,2-5H2,1H3,(H2,10,12);1H
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

QTDGCBACXJDQPN-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CC(C[NH+](CCCl)CC(=O)N)Cl.[Cl-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C7H15Cl3N2O
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

102585-41-1

2.3.2 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
249.6 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
248.024996 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
248.024996 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
47.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
13
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
143
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Toxicity

6.1 Toxicological Information

6.1.1 Acute Effects

7 Literature

7.1 Consolidated References

8 Classification

8.1 ChemIDplus

9 Information Sources

  1. ChemIDplus
    Acetamide, 2-(N-(2-chloroethyl)-N-(2-chloropropyl)amino)-, monohydrochloride
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0102585411
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. Wikidata
    2-[(2-Chloroethyl)(2-chloropropyl)amino]ethanimidic acid--hydrogen chloride (1/1)
    https://www.wikidata.org/wiki/Q82877125
  3. PubChem
CONTENTS