ChemFOnt: Showing chemical card for 2-Methylhistamine (CFc000224767)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:47:33 UTC

Chemfont ID

CFc000224767

Molecule Identification

Common Name

2-Methylhistamine

Definition

2-methylhistamine belongs to the class of organic compounds known as 2-arylethylamines. These are primary amines that have the general formula RCCNH2, where R is an organic group. 2-methylhistamine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 2-methylhistamine.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methylhistamine dihydrochloride	MeSH

Chemical Formula

C₆H₁₁N₃

Average Molecular Weight

125.175

Monoisotopic Molecular Weight

125.095297366

IUPAC Name

2-(2-methyl-1H-imidazol-5-yl)ethan-1-amine

Traditional Name

2-(2-methyl-3H-imidazol-4-yl)ethanamine

CAS Registry Number

Not Available

SMILES

CC1=NC=C(CCN)N1

InChI Identifier

InChI=1S/C6H11N3/c1-5-8-4-6(9-5)2-3-7/h4H,2-3,7H2,1H3,(H,8,9)

InChI Key

XDKYTXBAVJELDQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylethylamines. These are primary amines that have the general formula RCCNH2, where R is an organic group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

2-arylethylamines

Alternative Parents

Substituents

2-arylethylamine
Aralkylamine
Heteroaromatic compound
Imidazole
Azole
Azacycle
Organoheterocyclic compound
Organopnictogen compound
Hydrocarbon derivative
Primary aliphatic amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

imidazoles (CHEBI:74761 )
aralkylamino compound (CHEBI:74761 )
a small molecule (CPD-10831 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	132 g/L	ALOGPS
logP	-0.39	ALOGPS
logP	-0.92	ChemAxon
logS	0.02	ALOGPS
pKa (Strongest Acidic)	13.95	ChemAxon
pKa (Strongest Basic)	9.83	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	54.7 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	36.67 m³·mol⁻¹	ChemAxon
Polarizability	14.31 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

External Links

HMDB ID

HMDB0245231

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

82722

KEGG Compound ID

C17928

BioCyc ID

CPD-10831

BiGG ID

Not Available

Wikipedia Link

Methylhistamine

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

74761

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Methylhistamine (CFc000224767)

MOL for CFc000224767 (2-Methylhistamine)

3D MOL for CFc000224767 (2-Methylhistamine)

3D SDF for CFc000224767 (2-Methylhistamine)

3D-SDF for CFc000224767 (2-Methylhistamine)

PDB for CFc000224767 (2-Methylhistamine)

3D PDB for CFc000224767 (2-Methylhistamine)

SMILES for CFc000224767 (2-Methylhistamine)

INCHI for CFc000224767 (2-Methylhistamine)

Structure for CFc000224767 (2-Methylhistamine)

3D Structure for CFc000224767 (2-Methylhistamine)