Metabolite Phenmetrazine

Name

Phenmetrazine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 177.2429
Monoisotopic: 177.115364107

Chemical Formula

C₁₁H₁₅NO

InChI Key

OOBHFESNSZDWIU-UHFFFAOYSA-N

InChI

InChI=1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3

IUPAC Name

3-methyl-2-phenylmorpholine

SMILES

CC1NCCOC1C1=CC=CC=C1

Reactions

Phendimetrazine

Phenmetrazine

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0536-4900000000-7f843e150425b2270782
GC-MS Spectrum - EI-B	GC-MS	splash10-00di-9100000000-da503eda1d0e6fdabb4c
Mass Spectrum (Electron Ionization)	MS	splash10-05fu-9000000000-391e092b81a9d4597b70
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0900000000-7789f882858aebadb49a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-4900000000-f572c6e708475e0f8239
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-2900000000-72e7c9f506f0016f8dd0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004l-8900000000-bb52d4be70eca73d7972
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01r6-9500000000-34e2348883c5b626cf5f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9400000000-3a70907adee561af31b9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0900000000-7789f882858aebadb49a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-4900000000-f572c6e708475e0f8239
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-2900000000-72e7c9f506f0016f8dd0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004l-8900000000-bb52d4be70eca73d7972
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01r6-9500000000-34e2348883c5b626cf5f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9400000000-3a70907adee561af31b9
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	143.7633236	predicted	DarkChem Lite v0.1.0
[M-H]-	136.42412	predicted	DeepCCS 1.0 (2019)
[M-H]-	143.7633236	predicted	DarkChem Lite v0.1.0
[M-H]-	136.42412	predicted	DeepCCS 1.0 (2019)
[M+H]+	144.6451236	predicted	DarkChem Lite v0.1.0
[M+H]+	139.89934	predicted	DeepCCS 1.0 (2019)
[M+H]+	144.6451236	predicted	DarkChem Lite v0.1.0
[M+H]+	139.89934	predicted	DeepCCS 1.0 (2019)
[M+Na]+	144.2170236	predicted	DarkChem Lite v0.1.0
[M+Na]+	149.3134	predicted	DeepCCS 1.0 (2019)
[M+Na]+	144.2170236	predicted	DarkChem Lite v0.1.0
[M+Na]+	149.3134	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0014968
KEGG Compound: C07432
ChemSpider: 4598
ChEBI: 8067
ChEMBL: CHEMBL1201208
PharmGKB: PA164747188
Wikipedia: Phenmetrazine

Predicted Properties

Property	Value	Source
Water Solubility	2.44 mg/mL	ALOGPS
logP	1.45	ALOGPS
logP	1.79	Chemaxon
logS	-1.9	ALOGPS
pKa (Strongest Basic)	8.22	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	2	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	21.26 Å²	Chemaxon
Rotatable Bond Count	1	Chemaxon
Refractivity	52.47 m³·mol^-1	Chemaxon
Polarizability	20.1 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	Yes	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Phenmetrazine

Structure for Phenmetrazine

Collision Cross Sections (CCS)