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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-11-21 17:38:11 UTC
Update Date2022-03-07 03:18:13 UTC
HMDB IDHMDB0240227
Secondary Accession NumbersNone
Metabolite Identification
Common NamePhenbenzamine
DescriptionPhenbenzamine belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine. In humans, phenbenzamine is involved in the phenbenzamine h1-antihistamine action pathway. Phenbenzamine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Phenbenzamine.
Structure
Data?1563892732
Synonyms
ValueSource
2339 RPHMDB
AnterganHMDB
BridalHMDB
DimetinaHMDB
LergitinHMDB
N-Benzyl-N',N'-dimethyl-N-phenylethylenediamineHMDB
PM 245HMDB
PhenbenzamineHMDB
ViternumMeSH, HMDB
CyproheptadineMeSH, HMDB
PeritolMeSH, HMDB
DihexazinMeSH, HMDB
PeriactinMeSH, HMDB
Chemical FormulaC17H22N2
Average Molecular Weight254.377
Monoisotopic Molecular Weight254.178298716
IUPAC NameN-benzyl-N-[2-(dimethylamino)ethyl]aniline
Traditional NameN-benzyl-N-[2-(dimethylamino)ethyl]aniline
CAS Registry Number961-71-7
SMILES
CN(C)CCN(CC1=CC=CC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C17H22N2/c1-18(2)13-14-19(17-11-7-4-8-12-17)15-16-9-5-3-6-10-16/h3-12H,13-15H2,1-2H3
InChI KeyCHOBRHHOYQKCOU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylmethylamines
Direct ParentPhenylbenzamines
Alternative Parents
Substituents
  • Phenylbenzamine
  • Aniline or substituted anilines
  • Dialkylarylamine
  • Tertiary aliphatic/aromatic amine
  • Benzylamine
  • Aralkylamine
  • Tertiary aliphatic amine
  • Tertiary amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Process

Naturally occurring process:

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.78ALOGPS
logP3.82ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)8.9ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area6.48 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity83.12 m³·mol⁻¹ChemAxon
Polarizability30.75 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M-H]-167.27631661259
AllCCS[M+H]+159.38931661259
DeepCCS[M+H]+160.05430932474
DeepCCS[M-H]-157.69630932474
DeepCCS[M-2H]-190.58230932474
DeepCCS[M+Na]+166.14730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PhenbenzamineCN(C)CCN(CC1=CC=CC=C1)C1=CC=CC=C12624.8Standard polar33892256
PhenbenzamineCN(C)CCN(CC1=CC=CC=C1)C1=CC=CC=C11981.4Standard non polar33892256
PhenbenzamineCN(C)CCN(CC1=CC=CC=C1)C1=CC=CC=C11963.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Phenbenzamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenbenzamine 10V, Positive-QTOFsplash10-0a4i-4090000000-70e24910df56da2bc8c62019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenbenzamine 20V, Positive-QTOFsplash10-006x-9020000000-8be29ee1402c65f03acd2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenbenzamine 40V, Positive-QTOFsplash10-0006-9000000000-3e076c4e54e6ec3d40982019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenbenzamine 10V, Negative-QTOFsplash10-0udi-0090000000-eb7c98d3ee27a87913712019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenbenzamine 20V, Negative-QTOFsplash10-0udi-1290000000-1bcdc626772405d2a5a22019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenbenzamine 40V, Negative-QTOFsplash10-004i-9700000000-4e0e6fe5eb1ea27644542019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenbenzamine 10V, Negative-QTOFsplash10-0udi-0190000000-8f5e498bade72e89484d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenbenzamine 20V, Negative-QTOFsplash10-0f89-6930000000-4a0caa92f68cc46f00942021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenbenzamine 40V, Negative-QTOFsplash10-0059-6900000000-ed1c977753a4d1bfbb522021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenbenzamine 10V, Positive-QTOFsplash10-0a4i-0090000000-720dd99a0e66142a48842021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenbenzamine 20V, Positive-QTOFsplash10-052f-9060000000-7a292b63f84fd19ba1a22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenbenzamine 40V, Positive-QTOFsplash10-0a4i-9000000000-386725c19c78a2120b292021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID13155
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPhenbenzamine
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Wang XY, Lim-Jurado M, Prepageran N, Tantilipikorn P, Wang de Y: Treatment of allergic rhinitis and urticaria: a review of the newest antihistamine drug bilastine. Ther Clin Risk Manag. 2016 Apr 13;12:585-97. doi: 10.2147/TCRM.S105189. eCollection 2016. [PubMed:27110120 ]