Alkane-alpha,omega-diamine (ECMDB23932) (M2MDB006041)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version2.0
Creation Date2015-07-03 14:04:20 -0600
Update Date2015-08-05 16:22:05 -0600
Secondary Accession Numbers
  • ECMDB23932
Identification
Name:Alkane-alpha,omega-diamine
DescriptionA primary diamine in which the two amino groups are separated by one or more methylene groups
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms:
  • Alkane-a,omega-diamine
  • Alkane-α,omega-diamine
  • Diaminomethane
  • Diaminomethane dihydrochloride
Chemical Formula:(CH2)nH4N2
Weight:Average: Not Available
Monoisotopic: Not Available
InChI Key:RTWNYYOXLSILQN-UHFFFAOYSA-N
InChI:InChI=1S/CH6N2/c2-1-3/h1-3H2
CAS number:Not Available
IUPAC Name:Not Available
Traditional IUPAC Name:Not Available
SMILES:NCN
Chemical Taxonomy
Description belongs to the class of organic compounds known as aminals. Aminals are compounds having two amino groups bonded to the same carbon, R2C(NR2)2 where R can by a hydrogen or an alkyl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAminals
Direct ParentAminals
Alternative Parents
Substituents
  • Aminal
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
State:Not Available
Charge:Not Available
Melting point:Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility658 g/LALOGPS
logP-2.2ALOGPS
logS1.15ALOGPS
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_4_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-dba26ccfe0c77c5534d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-46fba965349b95319f6fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000t-9000000000-bb8f2f5892ece5f1cb0eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-ea2abaa679c8f9435a96View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-fcc48e21dd67172e709cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-5ed5eaaed5f37fa87871View in MoNA
References
References:Not Available
Synthesis Reference:Not Available
Material Safety Data Sheet (MSDS)Not Available
External Links:
ResourceLink
CHEBI ID35413
HMDB IDNot Available
Pubchem Compound ID75408
Kegg IDC03687
ChemSpider IDNot Available
Wikipedia IDNot Available
BioCyc IDNot Available