3-bromo-N-[2-(2-bromoethoxy)ethyl]-5-chloro-N-methylbenzamide

C12H14Br2ClNO2 — CID 114242851

IUPAC3-bromo-N-[2-(2-bromoethoxy)ethyl]-5-chloro-N-methylbenzamide
SMILESCN(CCOCCBr)C(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C12H14Br2ClNO2/c1-16(3-5-18-4-2-13)12(17)9-6-10(14)8-11(15)7-9/h6-8H,2-5H2,1H3
InChIKeyIYSYFVOUJWJTFL-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.59
Rot. Bonds6

About 3-bromo-N-[2-(2-bromoethoxy)ethyl]-5-chloro-N-methylbenzamide

3-bromo-N-[2-(2-bromoethoxy)ethyl]-5-chloro-N-methylbenzamide (PubChem CID 114242851) has the molecular formula C12H14Br2ClNO2 and a molecular weight of 399.51 g/mol. Its IUPAC name is 3-bromo-N-[2-(2-bromoethoxy)ethyl]-5-chloro-N-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(2-bromoethoxy)ethyl]-5-chloro-N-methylbenzamide
PubChem CID114242851
Molecular FormulaC12H14Br2ClNO2
Molecular Weight399.51 g/mol
Exact Mass396.91
IUPAC Name3-bromo-N-[2-(2-bromoethoxy)ethyl]-5-chloro-N-methylbenzamide
SMILESCN(CCOCCBr)C(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C12H14Br2ClNO2/c1-16(3-5-18-4-2-13)12(17)9-6-10(14)8-11(15)7-9/h6-8H,2-5H2,1H3
InChIKeyIYSYFVOUJWJTFL-UHFFFAOYSA-N
XLogP3.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-butyl-5-chloro-N-methylbenzamide
CID 110415930
3,5-dibromo-N-(2-ethoxyethyl)-N-methylbenzamide
CID 103909435
3-bromo-5-chloro-N-ethyl-N-methylbenzamide
CID 103826781
N-(3-bromopropyl)-3,5-dichloro-N-methylbenzamide
CID 106441473
N-[2-(2-bromoethoxy)ethyl]-3-chloro-4-fluoro-N-methylbenzamide
CID 114242832
3-bromo-5-chloro-N-(3-hydroxybutyl)-N-methylbenzamide
CID 103827200
3-bromo-5-chloro-N-methyl-N-(2-phenylethyl)benzamide
CID 103826656
3,5-dibromo-N-[2-(cyclopropylmethoxy)ethyl]-N-methylbenzamide
CID 113349801
3-bromo-N-(3-bromopropyl)-5-chloro-N-ethylbenzamide
CID 107941380
N-[2-(2-bromoethoxy)ethyl]-2,4-dichloro-N-methylbenzamide
CID 114242843
N-[2-(2-bromoethoxy)ethyl]-4-chloro-N,2-dimethylbenzamide
CID 114242797
3-bromo-5-chloro-N-(cyanomethyl)-N-methylbenzamide
CID 103826873

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(2-bromoethoxy)ethyl]-5-chloro-N-methylbenzamide?
The IUPAC name of 3-bromo-N-[2-(2-bromoethoxy)ethyl]-5-chloro-N-methylbenzamide (CID 114242851) is 3-bromo-N-[2-(2-bromoethoxy)ethyl]-5-chloro-N-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[2-(2-bromoethoxy)ethyl]-5-chloro-N-methylbenzamide?
The canonical SMILES for 3-bromo-N-[2-(2-bromoethoxy)ethyl]-5-chloro-N-methylbenzamide is CN(CCOCCBr)C(=O)c1cc(Cl)cc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-(2-bromoethoxy)ethyl]-5-chloro-N-methylbenzamide?
The InChIKey is IYSYFVOUJWJTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2ClNO2/c1-16(3-5-18-4-2-13)12(17)9-6-10(14)8-11(15)7-9/h6-8H,2-5H2,1H3.
What are the key properties of 3-bromo-N-[2-(2-bromoethoxy)ethyl]-5-chloro-N-methylbenzamide?
3-bromo-N-[2-(2-bromoethoxy)ethyl]-5-chloro-N-methylbenzamide has a molecular weight of 399.51 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(2-bromoethoxy)ethyl]-5-chloro-N-methylbenzamide is sourced from PubChem (CID 114242851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).