Metabolite p-hydroxyphentermine

Name
p-hydroxyphentermine
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 165.236
Monoisotopic: 165.115364107
Chemical Formula
C10H15NO
InChI Key
DQFAEBUKXCRWHR-UHFFFAOYSA-N
InChI
InChI=1S/C10H15NO/c1-10(2,11)7-8-3-5-9(12)6-4-8/h3-6,12H,7,11H2,1-2H3
IUPAC Name
4-(2-amino-2-methylpropyl)phenol
SMILES
CC(C)(N)CC1=CC=C(O)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-89750aa20f8b13d6f0ea
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ot-0900000000-41418a6eb30bb9527b7b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-4900000000-eef0c61af7da9adb7b8f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-08fs-4900000000-7c1a0d1c940c5dafce83
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-9200000000-04b248fac14822696b81
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9300000000-e8b874e88446ddec6e11
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-137.42323
predicted
DeepCCS 1.0 (2019)
[M+H]+140.99014
predicted
DeepCCS 1.0 (2019)
[M+Na]+150.39949
predicted
DeepCCS 1.0 (2019)
ChemSpider
75909
ZINC
ZINC000005440114
Predicted Properties
PropertyValueSource
Water Solubility2.29 mg/mLALOGPS
logP1.1ALOGPS
logP1.16Chemaxon
logS-1.9ALOGPS
pKa (Strongest Acidic)9.91Chemaxon
pKa (Strongest Basic)10.59Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area46.25 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity50.32 m3·mol-1Chemaxon
Polarizability18.83 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon