tert-Butylamine (CHEM004016)

Record Information
Version1.0
Creation Date2016-05-19 01:32:28 UTC
Update Date2026-08-22 15:34:44 UTC
Accession NumberCHEM004016
Identification
Common Nametert-Butylamine
ClassSmall Molecule
Description
A primary aliphatic amine that is ethylamine substituted by two methyl groups at position 1.
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDF3D SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1,1-DimethylethanamineChEBI
1,1-DimethylethylamineChEBI
2-Methyl-2-propanamineChEBI
2-Methyl-2-propylamineChEBI
ErbumineChEBI
t-ButylamineChEBI
TERTIARY-butylamineChEBI
TrimethylaminomethaneChEBI
Tert-butylamine perchlorateHMDB
Tert-butylamine hydrobromideHMDB
Tert-butylamine monolithium saltHMDB
Tert-butylamine thiocyanateHMDB
Tert-butylamine, conjugate acidHMDB
Tert-butylamine hydrochlorideHMDB
Tert-butylamine hydroiodideHMDB
Tert-butylamine sulfate (2:1)HMDB
Chemical FormulaC4H11N
Average Molecular Mass73.137 g/mol
Monoisotopic Mass73.089 g/mol
CAS Registry Number75-64-9
IUPAC Name2-methylpropan-2-amine
Traditional Nameerbumine
SMILESCC(C)(C)N
InChI IdentifierInChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3
InChI KeyYBRBMKDOPFTVDT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentMonoalkylamines
Alternative Parents
Substituents
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility98.2 g/LALOGPS
logP0.81ALOGPS
logP0.43ChemAxon
logS0.13ALOGPS
pKa (Strongest Basic)10.65ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity23.72 m³·mol⁻¹ChemAxon
Polarizability9.38 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
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
External Links
DrugBank IDNot Available
HMDB IDHMDB0143690
FooDB IDFDB093425
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD-15151
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkTert-Butylamine
Chemspider IDNot Available
ChEBI ID44639
PubChem Compound ID6385
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=23499827
2. Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis)