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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

2021-09-10 23:38:26 UTC

Update Date

2021-09-26 22:55:49 UTC

HMDB ID

HMDB0246624

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4'-Aminopropiophenone

Description

1-(4-aminophenyl)propan-1-one belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review very few articles have been published on 1-(4-aminophenyl)propan-1-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4'-aminopropiophenone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4'-Aminopropiophenone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Aminopropiophenone	MeSH
HCL OF 4-Aminopropiophenone	MeSH
P-Aminopropiophenone	MeSH
Para-aminopropiophenone	MeSH

Chemical Formula

C₉H₁₁NO

Average Molecular Weight

149.193

Monoisotopic Molecular Weight

149.084063978

IUPAC Name

1-(4-aminophenyl)propan-1-one

Traditional Name

1-(4-aminophenyl)propan-1-one

CAS Registry Number

Not Available

SMILES

CCC(=O)C1=CC=C(N)C=C1

InChI Identifier

InChI=1S/C9H11NO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3

InChI Key

FSWXOANXOQPCFF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Phenylpropane
Aniline or substituted anilines
Aryl alkyl ketone
Benzoyl
Benzenoid
Monocyclic benzene moiety
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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
logP	1.7	ALOGPS
logP	1.4	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	17.18	ChemAxon
pKa (Strongest Basic)	3.03	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	43.09 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	45.79 m³·mol⁻¹	ChemAxon
Polarizability	16.67 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	137.381	30932474
DeepCCS	[M-H]-	133.644	30932474
DeepCCS	[M-2H]-	171.095	30932474
DeepCCS	[M+Na]+	146.633	30932474
AllCCS	[M+H]+	134.1	32859911
AllCCS	[M+H-H2O]+	129.7	32859911
AllCCS	[M+NH4]+	138.1	32859911
AllCCS	[M+Na]+	139.3	32859911
AllCCS	[M-H]-	133.1	32859911
AllCCS	[M+Na-2H]-	134.6	32859911
AllCCS	[M+HCOO]-	136.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4'-Aminopropiophenone	CCC(=O)C1=CC=C(N)C=C1	2455.2	Standard polar	33892256
4'-Aminopropiophenone	CCC(=O)C1=CC=C(N)C=C1	1472.5	Standard non polar	33892256
4'-Aminopropiophenone	CCC(=O)C1=CC=C(N)C=C1	1578.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4'-Aminopropiophenone,1TMS,isomer #1	CCC(=O)C1=CC=C(N[Si](C)(C)C)C=C1	1792.0	Semi standard non polar	33892256
4'-Aminopropiophenone,1TMS,isomer #1	CCC(=O)C1=CC=C(N[Si](C)(C)C)C=C1	1773.2	Standard non polar	33892256
4'-Aminopropiophenone,1TMS,isomer #1	CCC(=O)C1=CC=C(N[Si](C)(C)C)C=C1	1859.7	Standard polar	33892256
4'-Aminopropiophenone,2TMS,isomer #1	CCC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	1774.1	Semi standard non polar	33892256
4'-Aminopropiophenone,2TMS,isomer #1	CCC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	1850.0	Standard non polar	33892256
4'-Aminopropiophenone,2TMS,isomer #1	CCC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	1814.4	Standard polar	33892256
4'-Aminopropiophenone,1TBDMS,isomer #1	CCC(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	2032.0	Semi standard non polar	33892256
4'-Aminopropiophenone,1TBDMS,isomer #1	CCC(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	1977.4	Standard non polar	33892256
4'-Aminopropiophenone,1TBDMS,isomer #1	CCC(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	1998.3	Standard polar	33892256
4'-Aminopropiophenone,2TBDMS,isomer #1	CCC(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2285.1	Semi standard non polar	33892256
4'-Aminopropiophenone,2TBDMS,isomer #1	CCC(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2275.5	Standard non polar	33892256
4'-Aminopropiophenone,2TBDMS,isomer #1	CCC(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2039.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Aminopropiophenone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00fr-9800000000-e12b306c00f69c889e18	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Aminopropiophenone 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 - 4'-Aminopropiophenone 10V, Negative-QTOF	splash10-0002-0900000000-22e40f8ad75b18af84c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Aminopropiophenone 20V, Negative-QTOF	splash10-0002-1900000000-c19c7a66e61bedd23a02	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Aminopropiophenone 40V, Negative-QTOF	splash10-0006-9500000000-d7f0d00dbc1348049c95	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Aminopropiophenone 10V, Negative-QTOF	splash10-0002-0900000000-501cee3100f52e247e05	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Aminopropiophenone 20V, Negative-QTOF	splash10-0002-2900000000-ed7aee87eb7d9eb8005e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Aminopropiophenone 40V, Negative-QTOF	splash10-0006-9100000000-b69d9e630f22a12639eb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Aminopropiophenone 10V, Positive-QTOF	splash10-0ue9-0900000000-e6c896f0ebaa930b4a77	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Aminopropiophenone 20V, Positive-QTOF	splash10-0f89-2900000000-1b63684bc41197efcf20	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Aminopropiophenone 40V, Positive-QTOF	splash10-0a4i-9400000000-e4beae2238fc5e084e61	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Aminopropiophenone 10V, Positive-QTOF	splash10-0udi-0900000000-3c0bbff693b57a12f5e4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Aminopropiophenone 20V, Positive-QTOF	splash10-0fk9-2900000000-2649afe28d11aca86b47	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Aminopropiophenone 40V, Positive-QTOF	splash10-014l-9100000000-12b469a3c82a0ee98856	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

6034

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 4'-Aminopropiophenone (HMDB0246624)

MOL for HMDB0246624 (4'-Aminopropiophenone)

3D MOL for HMDB0246624 (4'-Aminopropiophenone)

3D SDF for HMDB0246624 (4'-Aminopropiophenone)

3D-SDF for HMDB0246624 (4'-Aminopropiophenone)

PDB for HMDB0246624 (4'-Aminopropiophenone)

3D PDB for HMDB0246624 (4'-Aminopropiophenone)

SMILES for HMDB0246624 (4'-Aminopropiophenone)

INCHI for HMDB0246624 (4'-Aminopropiophenone)

Structure for HMDB0246624 (4'-Aminopropiophenone)

3D Structure for HMDB0246624 (4'-Aminopropiophenone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra