Showing Compound 1-Methylhistamine (FDB022306)

Record Information

Version

1.0

Creation date

2011-09-21 00:11:51 UTC

Update date

2015-07-21 06:57:08 UTC

Primary ID

FDB022306

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1-Methylhistamine

Description

1-Methylhistamine, also known as H137, 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. 1-Methylhistamine is a very strong basic compound (based on its pKa). 1-Methylhistamine exists in all living organisms, ranging from bacteria to humans. 1-Methylhistamine is a potentially toxic compound.

CAS Number

501-75-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
1,4-Methylhistamine	HMDB
1-Methyl-1H-imidazole-4-ethanamine	ChEBI
1-Methyl-4-(2-aminoethyl)imidazole	ChEBI
1-methyl-4-(2-aminoethyl)imidazole	hmdb
1-Methyl-4-(b-aminoethyl)imidazole	HMDB
1-Methyl-4-(beta-aminoethyl)imidazole	HMDB
1-Methyl-4-histamine	HMDB
1-Methylhistamine	hmdb
2-(1-Methyl-1H-imidazol-4-yl)ethanamine	HMDB
2-(1-methyl-1H-imidazol-4-yl)ethanamine	hmdb

Showing 1 to 10 of 36 entries

Predicted Properties

Property	Value	Source
Water Solubility	5.12 g/L	ALOGPS
logP	-0.57	ALOGPS
logP	-0.48	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Basic)	9.57	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	43.84 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	36.56 m³·mol⁻¹	ChemAxon
Polarizability	14.24 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

Chemical Formula

C6H11N3

IUPAC name

2-(1-methyl-1H-imidazol-4-yl)ethan-1-amine

InChI Identifier

InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3

InChI Key

FHQDWPCFSJMNCT-UHFFFAOYSA-N

Isomeric SMILES

CN1C=NC(CCN)=C1

Average Molecular Weight

125.1716

Monoisotopic Molecular Weight

125.095297367

Classification

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
N-substituted imidazole
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:29009 )
primary amino compound (CHEBI:29009 )

Ontology

Endogenous

Biological location:

Organ and components:

Cell and elements:

Cell:

Mast cell

Subcellular:

Cytoplasm

Biofluid and excreta:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	1-Methylhistamine, 2 TMS, GC-MS Spectrum	splash10-0fki-3900000000-8197b65f233a917f6f5d	Spectrum
GC-MS	1-Methylhistamine, non-derivatized, GC-MS Spectrum	splash10-00dr-3900000000-4a05dead99e371226a6c	Spectrum
GC-MS	1-Methylhistamine, 2 TMS, GC-MS Spectrum	splash10-00di-9700000000-b8108f1cb31c26ab942f	Spectrum
GC-MS	1-Methylhistamine, 2 TMS, GC-MS Spectrum	splash10-0fe0-5900000000-c04c884eec0846197eb8	Spectrum
GC-MS	1-Methylhistamine, non-derivatized, GC-MS Spectrum	splash10-00di-2910000000-3458f7def44a74d73f7b	Spectrum
GC-MS	1-Methylhistamine, non-derivatized, GC-MS Spectrum	splash10-0fki-3900000000-8197b65f233a917f6f5d	Spectrum
GC-MS	1-Methylhistamine, non-derivatized, GC-MS Spectrum	splash10-00dr-3900000000-4a05dead99e371226a6c	Spectrum
GC-MS	1-Methylhistamine, non-derivatized, GC-MS Spectrum	splash10-00di-9700000000-b8108f1cb31c26ab942f	Spectrum
GC-MS	1-Methylhistamine, non-derivatized, GC-MS Spectrum	splash10-0fe0-5900000000-c04c884eec0846197eb8	Spectrum
Predicted GC-MS	1-Methylhistamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001j-9200000000-f6dbf3d86200b3f6be5f	Spectrum
Predicted GC-MS	1-Methylhistamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0a4i-0900000000-b77c6433a2a8bdb852dd	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0aor-9600000000-a2a8c75c945ca81ded8a	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-001i-9200000000-fa9fad79e09f38a3450d	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive	splash10-004i-0900000000-b9f4341a558b04495c54	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-004i-0900000000-b9f4341a558b04495c54	2017-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-0900000000-b9f2ff9fde6f1a170d38	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1900000000-0ad300b172fcdc68e104	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0le9-9000000000-fe751072b0ecf7a0d5bf	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-c7b86cf59142756c4f91	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-3900000000-0bed565bcfefeb389d2b	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0arv-9100000000-fc2c7dc356034fe098ae	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-317df42b1c6c53a3cd83	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-6900000000-e29c16ae4d103e7eaa01	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066u-9000000000-2d8cc6d1c8601ed4eed0	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-1900000000-c5c45bb41ea05838fa94	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-5900000000-68ef55e857c894f92309	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-434d60e1525fedada46a	2021-09-23	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	Spectrum