2-(4-bromo-2-chlorophenoxy)-N-[(E)-pentan-2-ylideneamino]acetamide

C13H16BrClN2O2 — CID 54785679

IUPAC2-(4-bromo-2-chlorophenoxy)-N-[(E)-pentan-2-ylideneamino]acetamide
SMILESCCC/C(C)=N/NC(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C13H16BrClN2O2/c1-3-4-9(2)16-17-13(18)8-19-12-6-5-10(14)7-11(12)15/h5-7H,3-4,8H2,1-2H3,(H,17,18)/b16-9+
InChIKeyONTPEUVIIMWIOU-CXUHLZMHSA-N
MW347.64 g/mol
LogP3.77
Rot. Bonds6

About 2-(4-bromo-2-chlorophenoxy)-N-[(E)-pentan-2-ylideneamino]acetamide

2-(4-bromo-2-chlorophenoxy)-N-[(E)-pentan-2-ylideneamino]acetamide (PubChem CID 54785679) has the molecular formula C13H16BrClN2O2 and a molecular weight of 347.64 g/mol. Its IUPAC name is 2-(4-bromo-2-chlorophenoxy)-N-[(E)-pentan-2-ylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-chlorophenoxy)-N-[(E)-pentan-2-ylideneamino]acetamide
PubChem CID54785679
Molecular FormulaC13H16BrClN2O2
Molecular Weight347.64 g/mol
Exact Mass346.01
IUPAC Name2-(4-bromo-2-chlorophenoxy)-N-[(E)-pentan-2-ylideneamino]acetamide
SMILESCCC/C(C)=N/NC(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C13H16BrClN2O2/c1-3-4-9(2)16-17-13(18)8-19-12-6-5-10(14)7-11(12)15/h5-7H,3-4,8H2,1-2H3,(H,17,18)/b16-9+
InChIKeyONTPEUVIIMWIOU-CXUHLZMHSA-N
XLogP3.77
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.64
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenoxy)-N-[(Z)-pentan-2-ylideneamino]acetamide
CID 9315307
2-(4-bromo-2-chlorophenoxy)-N-(1-phenylethylideneamino)acetamide
CID 4632189
2-(4-bromo-2-methylphenoxy)-N-[(E)-heptan-2-ylideneamino]acetamide
CID 54784717
2-(4-bromo-2-chlorophenoxy)-N-[(2-methyl-1-phenylpropylidene)amino]acetamide
CID 4982201
N'-[2-(4-bromo-2-chlorophenoxy)acetyl]tetradecanehydrazide
CID 54792058
N-(heptan-4-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide
CID 4050988
2-(4-bromo-2-chlorophenoxy)-N-(propylcarbamoyl)acetamide
CID 5210911
2-(4-bromo-2-chlorophenoxy)-N-tert-butylacetamide
CID 885602
2-(4-bromo-2-chlorophenoxy)-N-(1,3-dihydroinden-2-ylideneamino)acetamide
CID 4923053
N-[1-(3-bromophenyl)ethylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 3694594
N-(4-acetamidophenyl)-3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]butanamide
CID 4147649
4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-4-oxobutanoic acid
CID 4632414

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chlorophenoxy)-N-[(E)-pentan-2-ylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-2-chlorophenoxy)-N-[(E)-pentan-2-ylideneamino]acetamide (CID 54785679) is 2-(4-bromo-2-chlorophenoxy)-N-[(E)-pentan-2-ylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-2-chlorophenoxy)-N-[(E)-pentan-2-ylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-2-chlorophenoxy)-N-[(E)-pentan-2-ylideneamino]acetamide is CCC/C(C)=N/NC(=O)COc1ccc(Br)cc1Cl.
What is the InChIKey of 2-(4-bromo-2-chlorophenoxy)-N-[(E)-pentan-2-ylideneamino]acetamide?
The InChIKey is ONTPEUVIIMWIOU-CXUHLZMHSA-N. The full InChI is InChI=1S/C13H16BrClN2O2/c1-3-4-9(2)16-17-13(18)8-19-12-6-5-10(14)7-11(12)15/h5-7H,3-4,8H2,1-2H3,(H,17,18)/b16-9+.
What are the key properties of 2-(4-bromo-2-chlorophenoxy)-N-[(E)-pentan-2-ylideneamino]acetamide?
2-(4-bromo-2-chlorophenoxy)-N-[(E)-pentan-2-ylideneamino]acetamide has a molecular weight of 347.64 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chlorophenoxy)-N-[(E)-pentan-2-ylideneamino]acetamide is sourced from PubChem (CID 54785679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).