Metabolite (R)-(-)-Mexiletine, N-hydroxy

Name
(R)-(-)-Mexiletine, N-hydroxy
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 195.262
Monoisotopic: 195.125928791
Chemical Formula
C11H17NO2
InChI Key
ABMUWCMGKRQAIK-SNVBAGLBSA-N
InChI
InChI=1S/C11H17NO2/c1-8-5-4-6-9(2)11(8)14-7-10(3)12-13/h4-6,10,12-13H,7H2,1-3H3/t10-/m1/s1
IUPAC Name
N-[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]hydroxylamine
SMILES
[H]N(O)[C@]([H])(C([H])([H])[H])C([H])([H])OC1=C(C([H])=C([H])C([H])=C1C([H])([H])[H])C([H])([H])[H]
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9100000000-accea4f60ec330993bcb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-5900000000-fcc46cd96e08775e1727
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-4900000000-31382a3e8d323b00d2c0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-9600000000-b198072ec7ebf0c22c32
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-3900000000-2bb13208baecac4e967d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0abi-9700000000-32e7ad24266cd3f2ef9f
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-150.42935
predicted
DeepCCS 1.0 (2019)
[M+H]+152.39967
predicted
DeepCCS 1.0 (2019)
[M+Na]+158.16803
predicted
DeepCCS 1.0 (2019)
ZINC
ZINC000006071741
Predicted Properties
PropertyValueSource
Water Solubility1.24 mg/mLALOGPS
logP1.67ALOGPS
logP2.57Chemaxon
logS-2.2ALOGPS
pKa (Strongest Acidic)15.63Chemaxon
pKa (Strongest Basic)4.22Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area41.49 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity67.23 m3·mol-1Chemaxon
Polarizability22.12 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon