Metabolite Methamphetamine

Name

Methamphetamine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 149.2328
Monoisotopic: 149.120449485

Chemical Formula

C₁₀H₁₅N

InChI Key

MYWUZJCMWCOHBA-VIFPVBQESA-N

InChI

InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1

IUPAC Name

methyl[(2S)-1-phenylpropan-2-yl]amine

SMILES

CN[C@@H](C)CC1=CC=CC=C1

Reactions

Benzphetamine

Methamphetamine

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-9100000000-d5c137de90ac4540f8bb
Mass Spectrum (Electron Ionization)	MS	splash10-0a4i-9000000000-fd0454cafd58d60de713
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-0gb9-2900000000-9f47787fb23e13a87dad
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-0udi-0900000000-7337ca7928cea10bffe5
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-0udl-5900000000-03d47250c7a980a66e20
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-0006-9300000000-d10984417cc7279a776b
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-0006-9000000000-ba626750e38f88879a89
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-0006-9000000000-3e56ce6f6bf92f4b0a14
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-0006-9000000000-4095966beeb0165843c9
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-0udi-0900000000-7337ca7928cea10bffe5
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-0udl-5900000000-bb1f4cbf0ac7cca4d691
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-0006-9300000000-6e88a7d0ffb252a513da
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-0006-9000000000-70ddbc2127d9ecc43ec0
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-0006-9000000000-faa0136ac65ec9065e49
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-0006-9000000000-ce6e9f98d322c724f026
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-0gb9-2900000000-753b4591b9e358e01e68
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-00kf-9800000000-94af1bb67acf7028de89
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-00kf-9800000000-904b385cb2c1370393d6
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-0006-9200000000-49618d55cba0c2470ba6
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-0006-9000000000-3167ad4af9af7ec20657
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-0006-9000000000-351c5861a20ce31f40a9
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-0006-9000000000-cd1055202e84beaff361
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fr6-9800000000-bd6da4ccf400c78070dc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kb-0900000000-caa0257423373447549c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9100000000-4cb4c6e30f7cc0754526
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00ke-3900000000-2b62d22063c2a15e7fe4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-016u-9000000000-bf30857c7ab49bbd09b8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9100000000-f9ca14cf115d215b1710
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fr6-9800000000-bd6da4ccf400c78070dc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kb-0900000000-caa0257423373447549c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00ke-3900000000-2b62d22063c2a15e7fe4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9100000000-4cb4c6e30f7cc0754526
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9100000000-f9ca14cf115d215b1710
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-016u-9000000000-bf30857c7ab49bbd09b8
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]-	137.3861095	predicted	DarkChem Lite v0.1.0
[M-H]-	135.9454095	predicted	DarkChem Lite v0.1.0
[M-H]-	132.16156	predicted	DeepCCS 1.0 (2019)
[M-H]-	137.3861095	predicted	DarkChem Lite v0.1.0
[M-H]-	135.9454095	predicted	DarkChem Lite v0.1.0
[M-H]-	132.16156	predicted	DeepCCS 1.0 (2019)
[M+H]+	138.0876095	predicted	DarkChem Lite v0.1.0
[M+H]+	137.1402095	predicted	DarkChem Lite v0.1.0
[M+H]+	135.08656	predicted	DeepCCS 1.0 (2019)
[M+H]+	138.0876095	predicted	DarkChem Lite v0.1.0
[M+H]+	137.1402095	predicted	DarkChem Lite v0.1.0
[M+H]+	135.08656	predicted	DeepCCS 1.0 (2019)
[M+Na]+	137.3730095	predicted	DarkChem Lite v0.1.0
[M+Na]+	144.10706	predicted	DeepCCS 1.0 (2019)
[M+Na]+	137.3730095	predicted	DarkChem Lite v0.1.0
[M+Na]+	144.10706	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0015517
KEGG Compound: C07164
ChemSpider: 10379
BindingDB: 50359499
ChEBI: 6809
ChEMBL: CHEMBL1201201
ZINC: ZINC000006021043
PharmGKB: PA450403
PDBe Ligand: B40
Wikipedia: Methamphetamine

Predicted Properties

Property	Value	Source
Water Solubility	0.928 mg/mL	ALOGPS
logP	2.23	ALOGPS
logP	2.24	Chemaxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	10.21	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	1	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	12.03 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	48.48 m³·mol^-1	Chemaxon
Polarizability	18.04 Å³	Chemaxon
Number of Rings	1	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	Yes	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Methamphetamine

Structure for Methamphetamine

Collision Cross Sections (CCS)