Metabolite N,N-didemethyl orphenadrine

Name
N,N-didemethyl orphenadrine
Description
Not Available
Structure
Synonyms
Not Available
UNII
P0031UTJ0Z
CAS number
Not Available
Weight
Average: 241.3282
Monoisotopic: 241.146664235
Chemical Formula
C16H19NO
InChI Key
BJVWYJOLTICWGB-UHFFFAOYSA-N
InChI
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
IUPAC Name
2-[(2-methylphenyl)(phenyl)methoxy]ethan-1-amine
SMILES
CC1=C(C=CC=C1)C(OCCN)C1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-001i-9800000000-d38796d08a30df4e2652
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-c08250e581d707d72ea4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-008d-2960000000-84d1e1691440ee06a44c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-43850ad274b69bd225c6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01r6-9500000000-816481b6d6aebe5bd19d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f7o-7900000000-e060eb13a8d11b8737fc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0aor-0900000000-5d942a5fb552a4f0bafa
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-163.3177827
predicted
DarkChem Lite v0.1.0
[M-H]-154.20203
predicted
DeepCCS 1.0 (2019)
[M+H]+163.6252827
predicted
DarkChem Lite v0.1.0
[M+H]+156.56001
predicted
DeepCCS 1.0 (2019)
[M+Na]+164.0147827
predicted
DarkChem Lite v0.1.0
[M+Na]+162.65318
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0061165
ChemSpider
32700649
Predicted Properties
PropertyValueSource
Water Solubility0.0139 mg/mLALOGPS
logP2.89ALOGPS
logP3.35Chemaxon
logS-4.2ALOGPS
pKa (Strongest Basic)9.44Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area35.25 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity74.9 m3·mol-1Chemaxon
Polarizability27.94 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon