N-benzyl-2-bromo-3-methoxypropanamide (CED0173783)

Record Information

Version

1.0

Creation Date

2016-06-03 12:28:26 UTC

Update Date

2026-03-27 01:27:37 UTC

Accession Number

CHEM044679

Identification

Common Name

N-benzyl-2-bromo-3-methoxypropanamide

Class

Small Molecule

Description

N-benzyl-2-bromo-3-methoxypropanamide belongs to the benzene and substituted derivatives, a class of benzenoids within the organic compounds. This compound has the formula C11H14BrNO2 and an average molecular weight of 272.14 g/mol. It has been found in or released from one recorded source, which is drinking water and water supply (drinking water). The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-Benzyl-2-bromo-3-methoxypropanimidate	Generator

Chemical Formula

C₁₁H₁₄BrNO₂

Average Molecular Mass

272.142 g/mol

Monoisotopic Mass

271.021 g/mol

CAS Registry Number

705283-58-5

IUPAC Name

N-benzyl-2-bromo-3-methoxypropanimidic acid

Traditional Name

N-benzyl-2-bromo-3-methoxypropanimidic acid

SMILES

COCC(Br)C(O)=NCC1=CC=CC=C1

InChI Identifier

InChI=1S/C11H14BrNO2/c1-15-8-10(12)11(14)13-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)

InChI Key

ZNDWHVGHGXQGDS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Dialkyl ether
Ether
Alkyl bromide
Organooxygen compound
Organonitrogen compound
Organobromide
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Alkyl halide
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

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	0.1 g/L	ALOGPS
logP	2.24	ALOGPS
logP	1.83	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	2.42	ChemAxon
pKa (Strongest Basic)	4.68	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.82 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	63.02 m³·mol⁻¹	ChemAxon
Polarizability	24.97 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	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	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0abc-2950000000-ad9c61eb23c5eba5d73c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-2900000000-eda9ebc85eef563db85c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-9500000000-d88b7f60f2173d7b6bda	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-1390000000-3db25c29c5522d595d42	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ae9-3980000000-be249b1c3d9eb2053e36	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ugi-4900000000-a92c7fba198e06d787a6	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2207.0	Log mg/kg	[1200:3900]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Trace amine-associated receptor 1	Q96RJ0	Humans	Predicted (SEA)	101.282
Click to view 3D structure	Peptidyl-glycine alpha-amidating monooxygenase	P19021	Humans	Predicted (SEA)	107.51
Click to view 3D structure	Histone deacetylase 6	Q99P97	Rattus norvegicus	Predicted (SEA)	138.027
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	910.291
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	1080.24
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	890.517
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	437.513
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	936.293
Click to view 3D structure	Trace amine-associated receptor 1	Q923Y8	Mus musculus	Predicted (SEA)	26.7801
Click to view 3D structure	Mast cell carboxypeptidase A	P15088	Humans	Predicted (SEA)	58.6205
Click to view 3D structure	Protein-glutamine gamma-glutamyltransferase	Q7M0F8	Cavia porcellus	Predicted (SEA)	44.4519
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	1516.04
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	700.02
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	987.673
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	893.631
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	1889.48
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P09917	Humans	Predicted (SEA)	608.937
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	1946.54
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	1909.49
Click to view 3D structure	Synaptic vesicular amine transporter	Q01827	Rattus norvegicus	Predicted (SEA)	84.0772
Click to view 3D structure	GIM-1 protein	Q704V1	Pseudomonas aeruginosa	Predicted (SEA)	39.3917
Click to view 3D structure	Carboxypeptidase A1	P00730	Bos taurus	Predicted (SEA)	72.5555
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	5266.11
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	719.872
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	1191.72