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Record Information
Version1.0
Creation Date2016-05-19 03:03:21 UTC
Update Date2016-11-09 01:13:58 UTC
Accession NumberCHEM009348
Identification
Common NameHexamethyleneimine
ClassSmall Molecule
DescriptionAn azacycloalkane that is cycloheptane in which one of the carbon atoms is replaced by a nitrogen atom.
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
AzacycloheptaneChEBI
Hexahydro-1H-azepineChEBI
HexahydroazepineChEBI
HexamethyleneimineChEBI
HexamethylenimineChEBI
PerhydroazepineMeSH
Hexahydroazepine hydrochlorideMeSH
Chemical FormulaC6H13N
Average Molecular Mass99.177 g/mol
Monoisotopic Mass99.105 g/mol
CAS Registry Number111-49-9
IUPAC Nameazepane
Traditional Namehexamethyleneimine
SMILESC1CCCNCC1
InChI IdentifierInChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2
InChI KeyZSIQJIWKELUFRJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as azepanes. These are organic compounds containing a saturated seven member heterocycle, with one nitrogen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzepanes
Sub ClassNot Available
Direct ParentAzepanes
Alternative Parents
Substituents
  • Azepane
  • Azacycle
  • Secondary amine
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility55 g/LALOGPS
logP1.43ALOGPS
logP1.1ChemAxon
logS-0.26ALOGPS
pKa (Strongest Basic)10.66ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.44 m³·mol⁻¹ChemAxon
Polarizability12.41 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-06dd7aea826b40b67a16View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-1900000000-a223bc3889ed7f680c31View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-3ef4a5a1d54629a161c3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-50c236333662f3e9242cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-da924f56f1ec1b08949dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-84da58b17627b32dd2ceView in MoNA
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkAzepane
Chemspider IDNot Available
ChEBI ID32616
PubChem Compound ID8119
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=24689521