Showing Compound 3-Methoxytyramine (FDB021876)

Record Information

Version

1.0

Creation date

2011-09-21 00:04:22 UTC

Update date

2015-10-09 22:28:48 UTC

Primary ID

FDB021876

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Methoxytyramine

Description

3-Methoxytyramine, also known as 3-O-methyldopamine, belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 3-Methoxytyramine is a very strong basic compound (based on its pKa). 3-Methoxytyramine exists in all living organisms, ranging from bacteria to humans. 3-Methoxytyramine is a potentially toxic compound.

CAS Number

554-52-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
3-Methoxy-4-hydroxyphenylethyl amine	HMDB
3-O-Methyldopamine	HMDB
4-(2-Amino-ethyl)-2-methoxy-phenol	HMDB
4-(2-Aminoethyl)-2-methoxy-phenol	HMDB
4-(2-Aminoethyl)-2-methoxyphenol	HMDB
5-(2-Aminoethyl)guaiacol	HMDB
Methoxytyramine	HMDB
3-Methoxytyramine hydrochloride	HMDB
3-Methoxytyramine	hmdb
3-O-methyldopamine	hmdb
4-(2-amino-ethyl)-2-methoxy-phenol	hmdb
4-(2-aminoethyl)-2-methoxy-Phenol	hmdb
5-(2-aminoethyl)guaiacol	hmdb

Predicted Properties

Property	Value	Source
Water Solubility	5.36 g/L	ALOGPS
logP	-0.04	ALOGPS
logP	0.53	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	10.39	ChemAxon
pKa (Strongest Basic)	9.64	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	55.48 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	47.73 m³·mol⁻¹	ChemAxon
Polarizability	18.21 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C9H13NO2

IUPAC name

4-(2-aminoethyl)-2-methoxyphenol

InChI Identifier

InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3

InChI Key

DIVQKHQLANKJQO-UHFFFAOYSA-N

Isomeric SMILES

COC1=C(O)C=CC(CCN)=C1

Average Molecular Weight

167.205

Monoisotopic Molecular Weight

167.094628665

Classification

Description

belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Phenethylamine
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
2-arylethylamine
Aralkylamine
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Ether
Primary amine
Amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:1582 )
methoxybenzene (CHEBI:1582 )

Ontology

Disposition

Source:

Endogenous

Biological location:

Organ and components:

Brain

Subcellular:

Cytoplasm

Biofluid and excreta:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-MS (3 TMS)	splash10-00dr-2900000000-57b1653ec21d5aed99ae	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-00dr-2900000000-57b1653ec21d5aed99ae	JSpectraViewer \| MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-6900000000-d04baf61f1b9c22278b3	JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00e9-9550000000-cf6955d311ff0f030176	JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0udi-0900000000-4e9a34f44fa20fd4d805	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0006-9200000000-78e8a8758da00cc24c66	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-014l-9000000000-146285917801bb44d792	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-00di-0900000000-74c2d306bf6eb6a07be2	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0udi-0900000000-d1ca0694bd5e8bd36f69	JSpectraViewer \| MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0gb9-0900000000-cb0f2ccb662476519dde	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uxr-0900000000-ef5b01d09a8667741704	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uy1-9600000000-4ac4df62e408ef8fd47c	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-2f9cbc34c2bce5dc77ad	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-55720e7caeb2db7b0bc1	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-6900000000-6902b729d46692ea6897	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	JSpectraViewer