Metabolite R,S-erythrohydrobupropion

Name
R,S-erythrohydrobupropion
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 241.76
Monoisotopic: 241.123342
Chemical Formula
C13H20ClNO
InChI Key
NDPTTXIBLSWNSF-CABZTGNLSA-N
InChI
InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3/t9-,12-/m0/s1
IUPAC Name
(1R,2S)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-ol
SMILES
C[C@H](NC(C)(C)C)[C@H](O)C1=CC(Cl)=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0940000000-3a00c9678e9f13d537f0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-6190000000-02e067f620d419898850
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-3900000000-de6991af0c2735677a8f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9010000000-0c901348773ca4247e10
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-7900000000-28bcad4eba5f7d711f21
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-454315c4d6df24343688
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-159.90025
predicted
DeepCCS 1.0 (2019)
[M+H]+162.25827
predicted
DeepCCS 1.0 (2019)
[M+Na]+168.3514
predicted
DeepCCS 1.0 (2019)
ChemSpider
8075219
ChEMBL
CHEMBL3544618
ZINC
ZINC000002570889
Predicted Properties
PropertyValueSource
Water Solubility0.218 mg/mLALOGPS
logP3.19ALOGPS
logP2.98Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)13.81Chemaxon
pKa (Strongest Basic)9.71Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area32.26 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity68.3 m3·mol-1Chemaxon
Polarizability26.54 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon