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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2013-07-22 19:52:02 UTC
Update Date2017-10-23 19:15:53 UTC
HMDB IDHMDB0061165
Secondary Accession Numbers
  • HMDB61165
Metabolite Identification
Common NameN,N-Didemethyl orphenadrine
DescriptionN,N-Didemethyl orphenadrine is a metabolite of orphenadrine. Orphenadrine is an anticholinergic drug of the ethanolamine antihistamine class with prominent CNS and peripheral actions used to treat painful muscle spasms, other similar conditions, as well as the treatment of some aspects of Parkinson's Disease. It is closely related to diphenhydramine. Therefore, it is related to other drugs used for Parkinson's like benztropine and trihexyphenidyl, and it is also structurally related to nefopam, which is a centrally-acting yet non-opioid analgesic. (Wikipedia)
Structure
Thumb
SynonymsNot Available
Chemical FormulaC16H19NO
Average Molecular Weight241.3282
Monoisotopic Molecular Weight241.146664235
IUPAC Name2-[(2-methylphenyl)(phenyl)methoxy]ethan-1-amine
Traditional Name2-[(2-methylphenyl)(phenyl)methoxy]ethanamine
CAS Registry NumberNot Available
SMILES
CC1=C(C=CC=C1)C(OCCN)C1=CC=CC=C1
InChI Identifier
InChI=1S/C16H19NO/c1-13-7-5-6-10-15(13)16(18-12-11-17)14-8-3-2-4-9-14/h2-10,16H,11-12,17H2,1H3
InChI KeyBJVWYJOLTICWGB-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassBenzene and substituted derivatives
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Benzylether
  • Toluene
  • Ether
  • Dialkyl ether
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological Location:

  Subcellular:

  Biofluid and excreta:

  Organ and components:

Source:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.014 g/LALOGPS
logP2.89ALOGPS
logP3.35ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)9.44ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area35.25 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity74.9 m³·mol⁻¹ChemAxon
Polarizability27.94 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9800000000-d38796d08a30df4e2652View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1090000000-8d403c3e58c4d7524804View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-4590000000-9ae724b1b656fc842c50View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9300000000-7763211378c78da93521View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-1190000000-f1958ba1f9e06dcd8807View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0007-2490000000-d75dbd34883e53effc9dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9300000000-841da5cf7dfc6f51ab14View in MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane (predicted from logP)
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
NameSMPDB/PathwhizKEGG
No entries found
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not Quantified Not AvailableNot AvailableNormal
    details
    UrineExpected but not Quantified Not AvailableNot AvailableNormal
      details
      Abnormal Concentrations
      Not Available
      Associated Disorders and Diseases
      Disease ReferencesNone
      Associated OMIM IDsNone
      DrugBank IDNot Available
      DrugBank Metabolite IDDBMET00953
      Phenol Explorer Compound IDNot Available
      Phenol Explorer Metabolite 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 CompoundNot Available
      PDB IDNot Available
      ChEBI IDNot Available
      References
      Synthesis ReferenceNot Available
      Material Safety Data Sheet (MSDS)Not Available
      General ReferencesNot Available