Showing metabocard for Bis(2-hydroxypropyl)amine (BMDB0109716)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-05-06 19:43:25 UTC
Update Date2020-05-07 14:45:17 UTC
BMDB IDBMDB0109716
Secondary Accession NumbersNone
Metabolite Identification
Common NameBis(2-hydroxypropyl)amine
Descriptiondiisopropanolamine, also known as DIPA, belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. diisopropanolamine is a very strong basic compound (based on its pKa).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1,1'-Azanediylbis propan-2-olChEBI
1,1'-Iminobis-2-propanolChEBI
1,1'-Iminodi-2-propanolChEBI
1-[(2-Hydroxypropyl)amino]propan-2-olChEBI
Bis(2-hydroxypropyl)amineChEBI
Bis(2-propanol)amineChEBI
Di(2-hydroxypropyl)amineChEBI
Di-2-propanolamineChEBI
DIPAChEBI
DIPA alcoholChEBI
Dipropyl-2,2'-dihydroxy-amineChEBI
N,N-Bis(2-hydroxypropyl)amineChEBI
Diisopropanolamine hydrochlorideMeSH
Chemical FormulaC6H15NO2
Average Molecular Weight133.1888
Monoisotopic Molecular Weight133.110278729
IUPAC Name1-[(2-hydroxypropyl)amino]propan-2-ol
Traditional Namediisopropanolamine
CAS Registry NumberNot Available
SMILES
CC(O)CNCC(C)O
InChI Identifier
InChI=1S/C6H15NO2/c1-5(8)3-7-4-6(2)9/h5-9H,3-4H2,1-2H3
InChI KeyLVTYICIALWPMFW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct Parent1,2-aminoalcohols
Alternative Parents
Substituents
  • Secondary alcohol
  • 1,2-aminoalcohol
  • Secondary amine
  • Secondary aliphatic amine
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.4ALOGPS
logP-0.74ChemAxon
logS0.47ALOGPS
pKa (Strongest Acidic)15ChemAxon
pKa (Strongest Basic)9.55ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area52.49 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity36.12 m³·mol⁻¹ChemAxon
Polarizability15.14 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDiisopropanolamine
METLIN IDNot Available
PubChem Compound8086
PDB IDNot Available
ChEBI ID143266
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available