Metabolite 2-amino-2-phenylbutan-1-ol

Name
2-amino-2-phenylbutan-1-ol
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
UTUOJASDCBCXIL-UHFFFAOYSA-N
InChI
InChI=1S/C10H15NO/c1-2-10(11,8-12)9-6-4-3-5-7-9/h3-7,12H,2,8,11H2,1H3
IUPAC Name
2-amino-2-phenylbutan-1-ol
SMILES
CCC(N)(CO)C1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-1900000000-18028f64d512ea9e28e9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-c3c3486318dfeb29749a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03e9-0900000000-0978181e8abf1ae520f9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0159-0900000000-7e98d49444fd7695afbb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-017i-3900000000-1fba18d9d6970ee8dc11
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0cfr-5900000000-1bda03a8b4c271d42c07
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-135.21242
predicted
DeepCCS 1.0 (2019)
[M+H]+139.03125
predicted
DeepCCS 1.0 (2019)
[M+Na]+148.26541
predicted
DeepCCS 1.0 (2019)
ChemSpider
9369600
Predicted Properties
PropertyValueSource
Water Solubility5.5 mg/mLALOGPS
logP1.05ALOGPS
logP1.27Chemaxon
logS-1.5ALOGPS
pKa (Strongest Acidic)14.69Chemaxon
pKa (Strongest Basic)9.24Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area46.25 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity49.66 m3·mol-1Chemaxon
Polarizability18.73 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon