Metabolite N-depropylpropafenone

Name
N-depropylpropafenone
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 299.3642
Monoisotopic: 299.152143543
Chemical Formula
C18H21NO3
InChI Key
HIGKMVIPYOFHBP-UHFFFAOYSA-N
InChI
InChI=1S/C18H21NO3/c19-12-15(20)13-22-18-9-5-4-8-16(18)17(21)11-10-14-6-2-1-3-7-14/h1-9,15,20H,10-13,19H2
IUPAC Name
1-[2-(3-amino-2-hydroxypropoxy)phenyl]-3-phenylpropan-1-one
SMILES
NCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-001i-9430000000-b062d5e3fb7efd940609
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00mk-0290000000-8aa669e036ea3ceaa9e5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-05ir-5962000000-348a244baadd8f39a3d5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9100000000-60b6e73ad7a4f9aa3c16
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ab9-2940000000-9020d56508dafc245993
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-6900000000-c04083a83e1c3a5d1ea8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0910000000-8b5515e22deadbba3d39
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-186.764793
predicted
DarkChem Lite v0.1.0
[M-H]-187.072093
predicted
DarkChem Lite v0.1.0
[M-H]-186.764793
predicted
DarkChem Lite v0.1.0
[M-H]-187.072093
predicted
DarkChem Lite v0.1.0
[M-H]-168.66898
predicted
DeepCCS 1.0 (2019)
[M-H]-168.66898
predicted
DeepCCS 1.0 (2019)
[M+H]+187.351793
predicted
DarkChem Lite v0.1.0
[M+H]+187.928193
predicted
DarkChem Lite v0.1.0
[M+H]+187.351793
predicted
DarkChem Lite v0.1.0
[M+H]+187.928193
predicted
DarkChem Lite v0.1.0
[M+H]+171.027
predicted
DeepCCS 1.0 (2019)
[M+H]+171.027
predicted
DeepCCS 1.0 (2019)
[M+Na]+187.010793
predicted
DarkChem Lite v0.1.0
[M+Na]+186.994593
predicted
DarkChem Lite v0.1.0
[M+Na]+187.010793
predicted
DarkChem Lite v0.1.0
[M+Na]+186.994593
predicted
DarkChem Lite v0.1.0
[M+Na]+177.12013
predicted
DeepCCS 1.0 (2019)
[M+Na]+177.12013
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060642
Predicted Properties
PropertyValueSource
Water Solubility0.0759 mg/mLALOGPS
logP1.81ALOGPS
logP2.22Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)14.09Chemaxon
pKa (Strongest Basic)9.29Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area72.55 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity86.16 m3·mol-1Chemaxon
Polarizability33.4 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon