2-(4-bromo-2-chlorophenoxy)-N-(2-cyanopropan-2-yl)-N-methylacetamide

C13H14BrClN2O2 — CID 9289889

IUPAC2-(4-bromo-2-chlorophenoxy)-N-(2-cyanopropan-2-yl)-N-methylacetamide
SMILESCN(C(=O)COc1ccc(Br)cc1Cl)C(C)(C)C#N
InChIInChI=1S/C13H14BrClN2O2/c1-13(2,8-16)17(3)12(18)7-19-11-5-4-9(14)6-10(11)15/h4-6H,7H2,1-3H3
InChIKeyUAEUJNIRPJSIFF-UHFFFAOYSA-N
MW345.62 g/mol
LogP3.24
Rot. Bonds4

About 2-(4-bromo-2-chlorophenoxy)-N-(2-cyanopropan-2-yl)-N-methylacetamide

2-(4-bromo-2-chlorophenoxy)-N-(2-cyanopropan-2-yl)-N-methylacetamide (PubChem CID 9289889) has the molecular formula C13H14BrClN2O2 and a molecular weight of 345.62 g/mol. Its IUPAC name is 2-(4-bromo-2-chlorophenoxy)-N-(2-cyanopropan-2-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(4-bromo-2-chlorophenoxy)-N-(2-cyanopropan-2-yl)-N-methylacetamide
PubChem CID9289889
Molecular FormulaC13H14BrClN2O2
Molecular Weight345.62 g/mol
Exact Mass343.99
IUPAC Name2-(4-bromo-2-chlorophenoxy)-N-(2-cyanopropan-2-yl)-N-methylacetamide
SMILESCN(C(=O)COc1ccc(Br)cc1Cl)C(C)(C)C#N
InChIInChI=1S/C13H14BrClN2O2/c1-13(2,8-16)17(3)12(18)7-19-11-5-4-9(14)6-10(11)15/h4-6H,7H2,1-3H3
InChIKeyUAEUJNIRPJSIFF-UHFFFAOYSA-N
XLogP3.24
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.62
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-2-chlorophenoxy)-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide
CID 79380862
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-tert-butylamino]acetic acid
CID 79262007
2-(4-bromo-2-chlorophenoxy)-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 7382488
2-(4-bromo-2-chlorophenoxy)-N-cyanoacetamide
CID 79194704
2-(4-bromo-2-chlorophenoxy)-N-tert-butylacetamide
CID 885602
(4-bromo-2-tert-butylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 17074465
2-(4-bromo-2-chlorophenoxy)-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 16528122
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-bromo-2-chlorophenoxy)acetate
CID 8957650
2-(4-bromo-2-chlorophenoxy)-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide
CID 7809639
N'-[2-(4-bromo-2-chlorophenoxy)acetyl]-2-(4-bromo-2-propan-2-ylphenoxy)acetohydrazide
CID 17189105
N-benzyl-N-[2-[benzyl-[2-(4-bromo-2-chlorophenoxy)acetyl]amino]ethyl]-2-(4-bromo-2-chlorophenoxy)acetamide
CID 4667979
2-[(2-amino-2-oxoethyl)-[2-(4-bromo-2-chlorophenoxy)acetyl]amino]acetic acid
CID 107433623

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chlorophenoxy)-N-(2-cyanopropan-2-yl)-N-methylacetamide?
The IUPAC name of 2-(4-bromo-2-chlorophenoxy)-N-(2-cyanopropan-2-yl)-N-methylacetamide (CID 9289889) is 2-(4-bromo-2-chlorophenoxy)-N-(2-cyanopropan-2-yl)-N-methylacetamide.
What is the SMILES notation for 2-(4-bromo-2-chlorophenoxy)-N-(2-cyanopropan-2-yl)-N-methylacetamide?
The canonical SMILES for 2-(4-bromo-2-chlorophenoxy)-N-(2-cyanopropan-2-yl)-N-methylacetamide is CN(C(=O)COc1ccc(Br)cc1Cl)C(C)(C)C#N.
What is the InChIKey of 2-(4-bromo-2-chlorophenoxy)-N-(2-cyanopropan-2-yl)-N-methylacetamide?
The InChIKey is UAEUJNIRPJSIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O2/c1-13(2,8-16)17(3)12(18)7-19-11-5-4-9(14)6-10(11)15/h4-6H,7H2,1-3H3.
What are the key properties of 2-(4-bromo-2-chlorophenoxy)-N-(2-cyanopropan-2-yl)-N-methylacetamide?
2-(4-bromo-2-chlorophenoxy)-N-(2-cyanopropan-2-yl)-N-methylacetamide has a molecular weight of 345.62 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chlorophenoxy)-N-(2-cyanopropan-2-yl)-N-methylacetamide is sourced from PubChem (CID 9289889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).