2-(4-bromo-2-propanoylphenoxy)-N-tert-butylacetamide

C15H20BrNO3 — CID 17463352

IUPAC2-(4-bromo-2-propanoylphenoxy)-N-tert-butylacetamide
SMILESCCC(=O)c1cc(Br)ccc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C15H20BrNO3/c1-5-12(18)11-8-10(16)6-7-13(11)20-9-14(19)17-15(2,3)4/h6-8H,5,9H2,1-4H3,(H,17,19)
InChIKeyAEHKYIZVJOCFHD-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.34
Rot. Bonds5

About 2-(4-bromo-2-propanoylphenoxy)-N-tert-butylacetamide

2-(4-bromo-2-propanoylphenoxy)-N-tert-butylacetamide (PubChem CID 17463352) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 2-(4-bromo-2-propanoylphenoxy)-N-tert-butylacetamide.

Molecular Properties

Compound Name2-(4-bromo-2-propanoylphenoxy)-N-tert-butylacetamide
PubChem CID17463352
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name2-(4-bromo-2-propanoylphenoxy)-N-tert-butylacetamide
SMILESCCC(=O)c1cc(Br)ccc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C15H20BrNO3/c1-5-12(18)11-8-10(16)6-7-13(11)20-9-14(19)17-15(2,3)4/h6-8H,5,9H2,1-4H3,(H,17,19)
InChIKeyAEHKYIZVJOCFHD-UHFFFAOYSA-N
XLogP3.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-propanoylphenoxy)-N-tert-butylacetamide?
The IUPAC name of 2-(4-bromo-2-propanoylphenoxy)-N-tert-butylacetamide (CID 17463352) is 2-(4-bromo-2-propanoylphenoxy)-N-tert-butylacetamide.
What is the SMILES notation for 2-(4-bromo-2-propanoylphenoxy)-N-tert-butylacetamide?
The canonical SMILES for 2-(4-bromo-2-propanoylphenoxy)-N-tert-butylacetamide is CCC(=O)c1cc(Br)ccc1OCC(=O)NC(C)(C)C.
What is the InChIKey of 2-(4-bromo-2-propanoylphenoxy)-N-tert-butylacetamide?
The InChIKey is AEHKYIZVJOCFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-5-12(18)11-8-10(16)6-7-13(11)20-9-14(19)17-15(2,3)4/h6-8H,5,9H2,1-4H3,(H,17,19).
What are the key properties of 2-(4-bromo-2-propanoylphenoxy)-N-tert-butylacetamide?
2-(4-bromo-2-propanoylphenoxy)-N-tert-butylacetamide has a molecular weight of 342.23 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-propanoylphenoxy)-N-tert-butylacetamide is sourced from PubChem (CID 17463352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).