ContaminantDB: N-(2-hydroxyethyl)-N'-{1-methyl-1-[3-(1-methylethenyl)phenyl]ethyl}urea

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:24:29 UTC

Update Date

2016-11-09 01:23:09 UTC

Accession Number

CHEM044597

Identification

Common Name

N-(2-hydroxyethyl)-N'-{1-methyl-1-[3-(1-methylethenyl)phenyl]ethyl}urea

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

C₁₅H₂₂N₂O₂

Average Molecular Mass

262.353 g/mol

Monoisotopic Mass

262.168 g/mol

CAS Registry Number

1072896-13-9

IUPAC Name

2-hydroxy-N-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}ethane-1-carbamimidic acid

Traditional Name

2-hydroxy-N-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}ethanecarbamimidic acid

SMILES

CC(=C)C1=CC(=CC=C1)C(C)(C)NC(O)=NCCO

InChI Identifier

InChI=1S/C15H22N2O2/c1-11(2)12-6-5-7-13(10-12)15(3,4)17-14(19)16-8-9-18/h5-7,10,18H,1,8-9H2,2-4H3,(H2,16,17,19)

InChI Key

KAODWGNGVLOIAS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpropenes. Phenylpropenes are compounds containing a phenylpropene moiety, which consists of a propene substituent bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropenes

Direct Parent

Phenylpropenes

Alternative Parents

Substituents

Phenylpropane
Phenylpropene
Styrene
Carbonic acid derivative
Urea
Alkanolamine
Organopnictogen compound
Primary alcohol
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.22 g/L	ALOGPS
logP	2.48	ALOGPS
logP	1.14	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	-2.6	ChemAxon
pKa (Strongest Basic)	14.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	64.85 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	77.39 m³·mol⁻¹	ChemAxon
Polarizability	29.97 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-9260000000-e9622ea123b498b03db0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9310000000-e7bcf9249fe63b3557ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9200000000-44b2cbc9a46a99e823f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03k9-4490000000-ee513b4a7c95c362aaaf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0229-6950000000-df85402fcf9ffd34ea3f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0596-9800000000-e8635e183264a6e70b77	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

89166893

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

N-(2-hydroxyethyl)-N'-{1-methyl-1-[3-(1-methylethenyl)phenyl]ethyl}urea (CHEM044597)

Structure for CHEM044597: N-(2-hydroxyethyl)-N'-{1-methyl-1-[3-(1-methylethenyl)phenyl]ethyl}urea