2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-prop-2-enylacetamide

C13H15BrClNO2 — CID 19201327

IUPAC2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-prop-2-enylacetamide
SMILESC=CCNC(=O)COc1cc(C)c(Cl)c(C)c1Br
InChIInChI=1S/C13H15BrClNO2/c1-4-5-16-11(17)7-18-10-6-8(2)13(15)9(3)12(10)14/h4,6H,1,5,7H2,2-3H3,(H,16,17)
InChIKeyNRAPSABGRVQUBF-UHFFFAOYSA-N
MW332.63 g/mol
LogP3.40
Rot. Bonds5

About 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-prop-2-enylacetamide

2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-prop-2-enylacetamide (PubChem CID 19201327) has the molecular formula C13H15BrClNO2 and a molecular weight of 332.63 g/mol. Its IUPAC name is 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-prop-2-enylacetamide
PubChem CID19201327
Molecular FormulaC13H15BrClNO2
Molecular Weight332.63 g/mol
Exact Mass331.00
IUPAC Name2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-prop-2-enylacetamide
SMILESC=CCNC(=O)COc1cc(C)c(Cl)c(C)c1Br
InChIInChI=1S/C13H15BrClNO2/c1-4-5-16-11(17)7-18-10-6-8(2)13(15)9(3)12(10)14/h4,6H,1,5,7H2,2-3H3,(H,16,17)
InChIKeyNRAPSABGRVQUBF-UHFFFAOYSA-N
XLogP3.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.63
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-cyclohexylacetamide
CID 19201338
2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(3,4-dimethoxyphenyl)acetamide
CID 19201755
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methylpropyl)butanamide
CID 19205848
2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(5-bromofuran-2-yl)methylideneamino]acetamide
CID 19207893
3-chloro-4-[2-oxo-2-(prop-2-enylamino)ethoxy]benzoic acid
CID 45303892
2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-furan-2-ylmethylideneamino]acetamide
CID 19207892
2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 19202538
2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide
CID 19207867
2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 19202995
N-(4-acetylphenyl)-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide
CID 19205996
5-methoxy-2-[2-oxo-2-(prop-2-enylamino)ethoxy]benzoic acid
CID 45304182
propyl 3-[[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)acetyl]amino]benzoate
CID 19201865

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-prop-2-enylacetamide?
The IUPAC name of 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-prop-2-enylacetamide (CID 19201327) is 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-prop-2-enylacetamide.
What is the SMILES notation for 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-prop-2-enylacetamide?
The canonical SMILES for 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-prop-2-enylacetamide is C=CCNC(=O)COc1cc(C)c(Cl)c(C)c1Br.
What is the InChIKey of 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-prop-2-enylacetamide?
The InChIKey is NRAPSABGRVQUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO2/c1-4-5-16-11(17)7-18-10-6-8(2)13(15)9(3)12(10)14/h4,6H,1,5,7H2,2-3H3,(H,16,17).
What are the key properties of 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-prop-2-enylacetamide?
2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-prop-2-enylacetamide has a molecular weight of 332.63 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-prop-2-enylacetamide is sourced from PubChem (CID 19201327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).