N-Acetyldiamine (ECMDB23933) (M2MDB006042)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version2.0
Creation Date2015-07-03 14:04:21 -0600
Update Date2015-07-23 12:07:36 -0600
Secondary Accession Numbers
  • ECMDB23933
Identification
Name:N-Acetyldiamine
Description
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms:Not Available
Chemical Formula:(CH2)nC2H6N2O
Weight:Average: Not Available
Monoisotopic: Not Available
InChI Key:BLMIGVQIUUGRMY-UHFFFAOYSA-N
InChI:InChI=1S/C3H8N2O/c1-3(6)5-2-4/h2,4H2,1H3,(H,5,6)
CAS number:Not Available
IUPAC Name:Not Available
Traditional IUPAC Name:Not Available
SMILES:CC(=O)NCN
Chemical Taxonomy
Description belongs to the class of organic compounds known as acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentAcetamides
Alternative Parents
Substituents
  • Acetamide
  • Secondary carboxylic acid amide
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
State:Not Available
Charge:Not Available
Melting point:Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility615 g/LALOGPS
logP-1.8ALOGPS
logS0.84ALOGPS
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Biological Properties
Cellular Locations:Cytoplasm
Reactions:
Acetyl-CoA + Alkane-alpha,omega-diamine <> Coenzyme A + N-Acetyldiamine
SMPDB Pathways:Not Available
KEGG Pathways:
EcoCyc Pathways:Not Available
Concentrations
Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000j-9000000000-585959783fcc16e67291View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-c51d0a52ab3eeddb4fd9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0005-9000000000-1270da87a20e24045408View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000b-9000000000-07fc138fd7fd00916818View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-db51d4a0c4c8f96873aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054o-9000000000-dc4b6101a5ec01850182View in MoNA
References
References:Not Available
Synthesis Reference:Not Available
Material Safety Data Sheet (MSDS)Not Available
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDNot Available
Pubchem Compound ID20395942
Kegg IDC02297
ChemSpider IDNot Available
Wikipedia IDNot Available
BioCyc IDNot Available