Metabolite 4-hydroxyamphetamine

Name
4-hydroxyamphetamine
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 151.2056
Monoisotopic: 151.099714043
Chemical Formula
C9H13NO
InChI Key
GIKNHHRFLCDOEU-UHFFFAOYSA-N
InChI
InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3
IUPAC Name
4-(2-aminopropyl)phenol
SMILES
CC(N)CC1=CC=C(O)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-9800000000-be314d40e4f3eec02c64
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-052r-0900000000-e3e7c5dc80df1c7ac90c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-68772c2bed59cefd1a45
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-066u-5900000000-09d4c77b933b78183b8e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f8c-2900000000-2f04ef91938530175f31
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-9200000000-eab84f6953169900c916
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-7cd0bf5f869003f34b82
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-052r-0900000000-e3e7c5dc80df1c7ac90c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-68772c2bed59cefd1a45
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-066u-5900000000-09d4c77b933b78183b8e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f8c-2900000000-2f04ef91938530175f31
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-9200000000-eab84f6953169900c916
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-7cd0bf5f869003f34b82
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-136.8650887
predicted
DarkChem Lite v0.1.0
[M-H]-133.74898
predicted
DeepCCS 1.0 (2019)
[M-H]-136.8650887
predicted
DarkChem Lite v0.1.0
[M-H]-133.74898
predicted
DeepCCS 1.0 (2019)
[M+H]+137.9569887
predicted
DarkChem Lite v0.1.0
[M+H]+137.47163
predicted
DeepCCS 1.0 (2019)
[M+H]+137.9569887
predicted
DarkChem Lite v0.1.0
[M+H]+137.47163
predicted
DeepCCS 1.0 (2019)
[M+Na]+136.6392887
predicted
DarkChem Lite v0.1.0
[M+Na]+146.94884
predicted
DeepCCS 1.0 (2019)
[M+Na]+136.6392887
predicted
DarkChem Lite v0.1.0
[M+Na]+146.94884
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060765
ChemSpider
3525
BindingDB
81459
ChEBI
103855
ChEMBL
CHEMBL1546
Wikipedia
4-Hydroxyamphetamine
Predicted Properties
PropertyValueSource
Water Solubility3.13 mg/mLALOGPS
logP0.58ALOGPS
logP1Chemaxon
logS-1.7ALOGPS
pKa (Strongest Acidic)10.48Chemaxon
pKa (Strongest Basic)9.8Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area46.25 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity45.69 m3·mol-1Chemaxon
Polarizability17.17 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon