Metabolite N-hydroxyphentermine

Name
N-hydroxyphentermine
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 165.236
Monoisotopic: 165.115364107
Chemical Formula
C10H15NO
InChI Key
BFFVZWRUMOUGAM-UHFFFAOYSA-N
InChI
InChI=1S/C10H15NO/c1-10(2,11-12)8-9-6-4-3-5-7-9/h3-7,11-12H,8H2,1-2H3
IUPAC Name
N-(2-methyl-1-phenylpropan-2-yl)hydroxylamine
SMILES
CC(C)(CC1=CC=CC=C1)NO
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-2900000000-47f94474f4ea7d3431ca
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0019-9400000000-e87382dcdff2cff6898c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9200000000-eda9dc1d317506c104fb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-022l-9300000000-3e527969a0970e119986
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05to-9200000000-b049d541456166908666
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-9000000000-e8e12c65e9515ad42010
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-140.7861286
predicted
DarkChem Lite v0.1.0
[M-H]-140.9577286
predicted
DarkChem Lite v0.1.0
[M-H]-131.77727
predicted
DeepCCS 1.0 (2019)
[M+H]+141.3670286
predicted
DarkChem Lite v0.1.0
[M+H]+141.0948286
predicted
DarkChem Lite v0.1.0
[M+H]+135.3773
predicted
DeepCCS 1.0 (2019)
[M+Na]+141.0969286
predicted
DarkChem Lite v0.1.0
[M+Na]+141.0146286
predicted
DarkChem Lite v0.1.0
[M+Na]+144.41643
predicted
DeepCCS 1.0 (2019)
ChemSpider
142252
ZINC
ZINC000005357284
Predicted Properties
PropertyValueSource
Water Solubility2.14 mg/mLALOGPS
logP1.8ALOGPS
logP2.19Chemaxon
logS-1.9ALOGPS
pKa (Strongest Acidic)15.31Chemaxon
pKa (Strongest Basic)4.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area32.26 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity60.6 m3·mol-1Chemaxon
Polarizability18.67 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon