ContaminantDB: 1H-Imidazole-5-methanol, 1-[(4-bromophenyl)methyl]-2-butyl-4-chloro-

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 10:33:47 UTC

Update Date

2016-11-09 01:22:51 UTC

Accession Number

CHEM043053

Identification

Common Name

1H-Imidazole-5-methanol, 1-[(4-bromophenyl)methyl]-2-butyl-4-chloro-

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₁₅H₂₀BrClN₂O

Average Molecular Mass

359.690 g/mol

Monoisotopic Mass

358.045 g/mol

CAS Registry Number

151012-31-6

IUPAC Name

{1-[(4-bromophenyl)methyl]-2-butyl-5-chloro-2,3-dihydro-1H-imidazol-4-yl}methanol

Traditional Name

{1-[(4-bromophenyl)methyl]-2-butyl-5-chloro-2,3-dihydroimidazol-4-yl}methanol

SMILES

CCCCC1NC(CO)=C(Cl)N1CC1=CC=C(Br)C=C1

InChI Identifier

InChI=1S/C15H20BrClN2O/c1-2-3-4-14-18-13(10-20)15(17)19(14)9-11-5-7-12(16)8-6-11/h5-8,14,18,20H,2-4,9-10H2,1H3

InChI Key

DYIJKOZDPIUEEU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzylamines. These are organic compounds containing benzylamine, which consists of a benzene group attached to an amine group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzylamines

Direct Parent

Benzylamines

Alternative Parents

Substituents

Benzylamine
Bromobenzene
Halobenzene
Aryl bromide
Aryl halide
4-imidazoline
Secondary aliphatic amine
Enamine
Azacycle
Chloroalkene
Secondary amine
Vinyl chloride
Vinyl halide
Organoheterocyclic compound
Haloalkene
Organobromide
Organohalogen compound
Organic nitrogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Primary alcohol
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Alcohol
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.087 g/L	ALOGPS
logP	3.74	ALOGPS
logP	3.92	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	14.81	ChemAxon
pKa (Strongest Basic)	0.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	35.5 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	97.89 m³·mol⁻¹	ChemAxon
Polarizability	34.44 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4l-0009000000-3abede3f4e6e67eb6b4c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0906000000-3401feeaf1f7dc59944c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-6910000000-fc87f57ae76feeef8a16	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0009000000-dcdab9f9e703d56e5963	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00or-0149000000-64ba82adcbbcc1664707	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ue9-9710000000-6a47f8d990538d4b16d7	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

53249326

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

1H-Imidazole-5-methanol, 1-[(4-bromophenyl)methyl]-2-butyl-4-chloro- (CHEM043053)

Structure for CHEM043053: 1H-Imidazole-5-methanol, 1-[(4-bromophenyl)methyl]-2-butyl-4-chloro-