Bromobutide (CHEM043861)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:22:24 UTC
Update Date2016-11-09 01:23:00 UTC
Accession NumberCHEM043861
Identification
Common NameBromobutide
ClassSmall Molecule
DescriptionA monocarboxylic acid amide having a 2-phenylpropan-2-yl substituent attached to the amide nitrogen and a 1-bromo-2,2-dimethylpropyl group attached to the carbonyl carbon.
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(RS)-2-Bromo-N-(alpha,alpha-dimethylbenzyl)-3,3-dimethylbutyramideChEBI
2-Bromo-3,3-dimethyl-N-(1-methyl-1-phenylethyl)butanamideChEBI
2-Bromo-3,3-dimethyl-N-N-(alpha-alpha-dimethylbenzyl)butyramideChEBI
S 47 (Pesticide)ChEBI
S-4347ChEBI
SumiherbChEBI
(RS)-2-Bromo-N-(a,a-dimethylbenzyl)-3,3-dimethylbutyramideGenerator
(RS)-2-Bromo-N-(α,α-dimethylbenzyl)-3,3-dimethylbutyramideGenerator
2-Bromo-3,3-dimethyl-N-N-(a-a-dimethylbenzyl)butyramideGenerator
2-Bromo-3,3-dimethyl-N-N-(α-α-dimethylbenzyl)butyramideGenerator
BromobutideMeSH
2-Bromo-3,3-dimethyl-N-N-(alpha-alpha-dimethylbenzyl) butyramide, (+-)-isomerMeSH
2-Bromo-3,3-dimethyl-N-N-(alpha-alpha-dimethylbenzyl) butyramide, (S)-isomerMeSH
2-Bromo-3,3-dimethyl-N-N-(alpha-alpha-dimethylbenzyl) butyramideMeSH
2-Bromo-3,3-dimethyl-N-N-(alpha-alpha-dimethylbenzyl) butyramide, (R)-isomerMeSH
2-Bromo-3,3-dimethyl-N-(2-phenylpropan-2-yl)butanimidateGenerator
Chemical FormulaC15H22BrNO
Average Molecular Mass312.251 g/mol
Monoisotopic Mass311.088 g/mol
CAS Registry Number74712-19-9
IUPAC Name2-bromo-3,3-dimethyl-N-(2-phenylpropan-2-yl)butanimidic acid
Traditional Name2-bromo-3,3-dimethyl-N-(2-phenylpropan-2-yl)butanimidic acid
SMILESCC(C)(C)C(Br)C(O)=NC(C)(C)C1=CC=CC=C1
InChI IdentifierInChI=1S/C15H22BrNO/c1-14(2,3)12(16)13(18)17-15(4,5)11-9-7-6-8-10-11/h6-10,12H,1-5H3,(H,17,18)
InChI KeyWZDDLAZXUYIVMU-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Carboximidic acid
  • Carboximidic acid derivative
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Alkyl bromide
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organobromide
  • Organohalogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alkyl halide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.0021 g/LALOGPS
logP4.48ALOGPS
logP4.99ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)4.79ChemAxon
pKa (Strongest Basic)2.68ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.59 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity79.18 m³·mol⁻¹ChemAxon
Polarizability30.47 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0119000000-1d64510d3a0b91e85a10Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-029i-1913000000-5ab553c3ed2f64146e96Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-2900000000-ec78c884163e4f48fe38Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0209000000-89f59e7e5fd1650597deSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01po-0944000000-682f9f5fe77c930f8ef6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-3900000000-1501595fbd96989f8f66Spectrum
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 LinkNot Available
Chemspider IDNot Available
ChEBI ID34590
PubChem Compound ID53079
Kegg Compound IDC14568
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available