N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide (CHEM024219)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:34:07 UTC
Update Date2016-11-09 01:17:51 UTC
Accession NumberCHEM024219
Identification
Common NameN-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide
ClassSmall Molecule
DescriptionN-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide is found in fruits. N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide is an alkaloid from the leaves of Aegle marmelos (bael fruit
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-Cinnamoyl-p-prenyloxyphenethylamineHMDB
N-[2-[4-[(3-Methyl-2-butenyl)oxy]phenyl]ethyl]-3-phenyl-2-propenamideHMDB
(2Z)-N-(2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylprop-2-enimidateHMDB
Chemical FormulaC22H25NO2
Average Molecular Mass335.439 g/mol
Monoisotopic Mass335.189 g/mol
CAS Registry Number87596-51-8
IUPAC Name(Z,2Z)-N-(2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylpropa-2-enimidic acid
Traditional Name(Z,2Z)-N-(2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylpropa-2-enimidic acid
SMILESCC(C)=CCOC1=CC=C(CC\N=C(/O)\C=C/C2=CC=CC=C2)C=C1
InChI IdentifierInChI=1S/C22H25NO2/c1-18(2)15-17-25-21-11-8-20(9-12-21)14-16-23-22(24)13-10-19-6-4-3-5-7-19/h3-13,15H,14,16-17H2,1-2H3,(H,23,24)/b13-10-
InChI KeyGDBYZGRXGDJMHH-RAXLEYEMSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassNot Available
Direct ParentPhenol ethers
Alternative Parents
Substituents
  • Phenoxy compound
  • Phenol ether
  • Styrene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Carboximidic acid
  • Carboximidic acid derivative
  • Ether
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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 Solubility0.00036 g/LALOGPS
logP5.35ALOGPS
logP5.59ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)7.85ChemAxon
pKa (Strongest Basic)5.26ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.82 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity105.25 m³·mol⁻¹ChemAxon
Polarizability39.88 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-067i-3940000000-7c991b9e6a5fcea724e3Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-05fu-5419000000-dcd22608fc5c6891ead2Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udr-2394000000-c0831c5cf9813711f265Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uy0-6940000000-1857520b5bbfc10f5220Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-6900000000-c538cf4d3bd632df340fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0349000000-ccbf9c2aecdc23f61f16Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-067j-2972000000-57170fb288e76d31407bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001m-3900000000-714ae7eb326291c244ccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0249000000-d31e7607224914dbe69cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gc9-4953000000-e7435881832db68266cbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-2900000000-0fe9691b4d8c27f6bba1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0092000000-90e9c31cb155a18f3f89Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f89-5988000000-8b270f2bfef6a97e4939Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ikd-3920000000-7c26e1fa4a91db9b4bb1Spectrum
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 IDHMDB0030193
FooDB IDFDB002011
Phenol Explorer IDNot Available
KNApSAcK IDC00053992
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30776817
ChEBI ID174525
PubChem Compound ID131750978
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.