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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-10-08 15:54:29 UTC

Update Date

2023-02-21 17:30:27 UTC

HMDB ID

HMDB0061785

Secondary Accession Numbers

HMDB61785

Metabolite Identification

Common Name

3-Methyl-3-phenylazetidine

Description

3-Methyl-3-phenylazetidine belongs to the class of organic compounds known as phenylazetidines. These are polycyclic aromatic compounds containing a phenyl ring substituted with an azetidine ring. 3-Methyl-3-phenylazetidine is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₃N

Average Molecular Weight

147.2169

Monoisotopic Molecular Weight

147.104799421

IUPAC Name

3-methyl-3-phenylazetidine

Traditional Name

azetidine, 3-methyl-3-phenyl-

CAS Registry Number

Not Available

SMILES

CC1(CNC1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C10H13N/c1-10(7-11-8-10)9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3

InChI Key

YOLLUMURPUEOJW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylazetidines. These are polycyclic aromatic compounds containing a phenyl ring substituted with an azetidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azetidines

Sub Class

Phenylazetidines

Direct Parent

Phenylazetidines

Alternative Parents

Substituents

3-phenylazetidine
Aralkylamine
Benzenoid
Monocyclic benzene moiety
Azacycle
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.31 g/L	ALOGPS
logP	1.89	ALOGPS
logP	1.8	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Basic)	9.82	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	1	ChemAxon
Refractivity	46.44 m³·mol⁻¹	ChemAxon
Polarizability	17.17 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	133.628	31661259
DarkChem	[M-H]-	130.213	31661259
DeepCCS	[M+H]+	132.659	30932474
DeepCCS	[M-H]-	129.428	30932474
DeepCCS	[M-2H]-	166.427	30932474
DeepCCS	[M+Na]+	141.942	30932474
AllCCS	[M+H]+	128.7	32859911
AllCCS	[M+H-H2O]+	123.9	32859911
AllCCS	[M+NH4]+	133.1	32859911
AllCCS	[M+Na]+	134.4	32859911
AllCCS	[M-H]-	134.2	32859911
AllCCS	[M+Na-2H]-	135.2	32859911
AllCCS	[M+HCOO]-	136.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Methyl-3-phenylazetidine	CC1(CNC1)C1=CC=CC=C1	1907.3	Standard polar	33892256
3-Methyl-3-phenylazetidine	CC1(CNC1)C1=CC=CC=C1	1237.7	Standard non polar	33892256
3-Methyl-3-phenylazetidine	CC1(CNC1)C1=CC=CC=C1	1267.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Methyl-3-phenylazetidine,1TMS,isomer #1	CC1(C2=CC=CC=C2)CN([Si](C)(C)C)C1	1403.6	Semi standard non polar	33892256
3-Methyl-3-phenylazetidine,1TMS,isomer #1	CC1(C2=CC=CC=C2)CN([Si](C)(C)C)C1	1439.6	Standard non polar	33892256
3-Methyl-3-phenylazetidine,1TMS,isomer #1	CC1(C2=CC=CC=C2)CN([Si](C)(C)C)C1	1579.5	Standard polar	33892256
3-Methyl-3-phenylazetidine,1TBDMS,isomer #1	CC1(C2=CC=CC=C2)CN([Si](C)(C)C(C)(C)C)C1	1628.8	Semi standard non polar	33892256
3-Methyl-3-phenylazetidine,1TBDMS,isomer #1	CC1(C2=CC=CC=C2)CN([Si](C)(C)C(C)(C)C)C1	1712.9	Standard non polar	33892256
3-Methyl-3-phenylazetidine,1TBDMS,isomer #1	CC1(C2=CC=CC=C2)CN([Si](C)(C)C(C)(C)C)C1	1767.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methyl-3-phenylazetidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f89-4900000000-94d4e92467538319118c	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methyl-3-phenylazetidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-3-phenylazetidine 10V, Positive-QTOF	splash10-0002-0900000000-ec10fcb94030a481c517	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-3-phenylazetidine 20V, Positive-QTOF	splash10-014j-0900000000-3b95e7762d4a14b9b586	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-3-phenylazetidine 40V, Positive-QTOF	splash10-0gb9-7900000000-9172f0e099d6b0c789f3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-3-phenylazetidine 10V, Negative-QTOF	splash10-0002-0900000000-73d9842dc4e5da48726b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-3-phenylazetidine 20V, Negative-QTOF	splash10-0002-0900000000-ce464b983524edb100df	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-3-phenylazetidine 40V, Negative-QTOF	splash10-004i-9300000000-89d3f28635c093bb5acb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-3-phenylazetidine 10V, Negative-QTOF	splash10-0002-0900000000-cae22a3122194e2b9214	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-3-phenylazetidine 20V, Negative-QTOF	splash10-0002-1900000000-13852cef9beeb6538009	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-3-phenylazetidine 40V, Negative-QTOF	splash10-004i-9500000000-630faa3d0a26d76924ec	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-3-phenylazetidine 10V, Positive-QTOF	splash10-0002-0900000000-c4ace007c1c7f8c26379	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-3-phenylazetidine 20V, Positive-QTOF	splash10-066r-3900000000-1c9902e564b711440221	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-3-phenylazetidine 40V, Positive-QTOF	splash10-00mo-9700000000-88da24e7a750e365d0d6	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22249

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Pierrat OA, Strisovsky K, Christova Y, Large J, Ansell K, Bouloc N, Smiljanic E, Freeman M: Monocyclic beta-lactams are selective, mechanism-based inhibitors of rhomboid intramembrane proteases. ACS Chem Biol. 2011 Apr 15;6(4):325-35. doi: 10.1021/cb100314y. Epub 2011 Jan 12. [PubMed:21175222 ]

Showing metabocard for 3-Methyl-3-phenylazetidine (HMDB0061785)

MOL for HMDB0061785 (3-Methyl-3-phenylazetidine)

3D MOL for HMDB0061785 (3-Methyl-3-phenylazetidine)

3D SDF for HMDB0061785 (3-Methyl-3-phenylazetidine)

3D-SDF for HMDB0061785 (3-Methyl-3-phenylazetidine)

PDB for HMDB0061785 (3-Methyl-3-phenylazetidine)

3D PDB for HMDB0061785 (3-Methyl-3-phenylazetidine)

SMILES for HMDB0061785 (3-Methyl-3-phenylazetidine)

INCHI for HMDB0061785 (3-Methyl-3-phenylazetidine)

Structure for HMDB0061785 (3-Methyl-3-phenylazetidine)

3D Structure for HMDB0061785 (3-Methyl-3-phenylazetidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra