Showing Compound Card for sec-Butylamine (CDB000230)

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Record Information
Version1.0
Created at2020-03-19 00:25:46 UTC
Updated at2020-12-07 19:07:16 UTC
CannabisDB IDCDB000230
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Namesec-Butylamine
Descriptionsec-Butylamine is an organic chemical compound, specifically a secondary amine, with the formula CH3CH2CH(NH2)CH3. sec-Butylamine belongs to the class of organic compounds known as monoalkylamines. Together with n-butylamine, tert-butylamine, and isobutylamine, sec-butylamine is one of the isomeric amines of butane. The amine function on position two makes sec-butylamine a chiral compound and therefore exists as two enantiomers. sec-Butylamine is a weak basic compound (based on its pKa). It is a colorless to yellow clear liquid, with a strong fishy-ammonia odor. Sec-Butylamine has been used to control fungal infection in crops (PMID: 5464092 ) and is also industrially used in the production of some pesticides. sec-Butylamine is also an amine that has been detected in cannabis plants (PMID: 6991645 ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC4H11N
Average Molecular Weight73.14
Monoisotopic Molecular Weight73.0891
IUPAC Name(2R)-butan-2-amine
Traditional Name(2R)-butan-2-amine
CAS Registry Number13250-12-9
SMILES
CC[C@@H](C)N
InChI Identifier
InChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3/t4-/m1/s1
InChI KeyBHRZNVHARXXAHW-SCSAIBSYSA-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 DescriptorsNot Available
Ontology
Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.79ALOGPS
logP0.67ChemAxon
logS0.09ALOGPS
pKa (Strongest Basic)10.44ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity23.61 m³·mol⁻¹ChemAxon
Polarizability9.52 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSsec-Butylamine, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSsec-Butylamine, 2 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2724537
PDB IDNot Available
ChEBI IDNot Available
References
General References
  1. Turner CE, Elsohly MA, Boeren EG: Constituents of Cannabis sativa L. XVII. A review of the natural constituents. J Nat Prod. 1980 Mar-Apr;43(2):169-234. doi: 10.1021/np50008a001. [PubMed:6991645 ]
  2. Graham DC, Hamilton GA: Control of potato gangrene and skin spot diseases by fumigation of tubers with sec-butylamine. Nature. 1970 Jul 18;227(5255):297-8. doi: 10.1038/227297a0. [PubMed:5464092 ]