| Common Name |
N-[2-(4-Hydroxyphenyl)ethyl]benzamide
| Description |
N-[2-(4-Hydroxyphenyl)ethyl]benzamide is found in pomes. N-[2-(4-Hydroxyphenyl)ethyl]benzamide is an alkaloid from seeds of the Mexican apple (Casimiroa edliis) N-[2-(4-Hydroxyphenyl)ethyl]benzamide belongs to the family of Benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29366 (N-[2-(4-Hydroxyphenyl)ethyl]benzamide)
| Synonyms |
| Value |
Source |
N-(4-Hydroxyphenethyl)benzamideChEMBL
N-BenzoyltyramineHMDB
N-[2-(4-Hydroxyphenyl)ethyl]benzamide, 9ciHMDB
| Chemical Formlia |
C15H15NO2
| Average Molecliar Weight |
241.2851
| Monoisotopic Molecliar Weight |
241.110278729
| IUPAC Name |
(Z)-N-[2-(4-hydroxyphenyl)ethyl]benzene-1-carboximidic acid
| Traditional Name |
(Z)-N-[2-(4-hydroxyphenyl)ethyl]benzene-1-carboximidic acid
| CAS Registry Number |
41859-54-5
| SMILES |
OC(=N/CCC1=CC=C(O)C=C1)C1=CC=CC=C1
| InChI Identifier |
InChI=1S/C15H15NO2/c17-14-8-6-12(7-9-14)10-11-16-15(18)13-4-2-1-3-5-13/h1-9,17H,10-11H2,(H,16,18)
| InChI Key |
MUCNBPCTSRYLCB-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that a unsubstituted at the 2-position.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Benzenoids
| Sub Class |
Phenols
| Direct Parent |
1-hydroxy-2-unsubstituted benzenoids
| Alternative Parents |
Benzene and substituted derivatives
Propargyl-type 1,3-dipolar organic compounds
Carboximidic acids
Organopnictogen compounds
Organooxygen compounds
Organonitrogen compounds
Hydrocarbon derivatives
| Substituents |
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound
| Molecliar Framework |
Aromatic homomonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point161 – 162 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.04 mg/mLALOGPS
logP2.86ALOGPS
logP3.58ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)8.41ChemAxon
pKa (Strongest Basic)4.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.82 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity71.9 m3·mol-1ChemAxon
Polarizability26.88 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000434
| KNApSAcK ID |
Not Available
| Chemspider ID |
502117
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29366
| Metagene Link |
HMDB29366
| METLIN ID |
Not Available
| PubChem Compound |
577614
| PDB ID |
Not Available
| ChEBI ID |
354566
Product: Felypressin
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 17948978
