2-(4-bromo-2-formyl-6-methylphenoxy)-N-butan-2-ylacetamide

C14H18BrNO3 — CID 112620746

IUPAC2-(4-bromo-2-formyl-6-methylphenoxy)-N-butan-2-ylacetamide
SMILESCCC(C)NC(=O)COc1c(C)cc(Br)cc1C=O
InChIInChI=1S/C14H18BrNO3/c1-4-10(3)16-13(18)8-19-14-9(2)5-12(15)6-11(14)7-17/h5-7,10H,4,8H2,1-3H3,(H,16,18)
InChIKeyWWXBYPUBSDNLTM-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.86
Rot. Bonds6

About 2-(4-bromo-2-formyl-6-methylphenoxy)-N-butan-2-ylacetamide

2-(4-bromo-2-formyl-6-methylphenoxy)-N-butan-2-ylacetamide (PubChem CID 112620746) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-(4-bromo-2-formyl-6-methylphenoxy)-N-butan-2-ylacetamide.

Molecular Properties

Compound Name2-(4-bromo-2-formyl-6-methylphenoxy)-N-butan-2-ylacetamide
PubChem CID112620746
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name2-(4-bromo-2-formyl-6-methylphenoxy)-N-butan-2-ylacetamide
SMILESCCC(C)NC(=O)COc1c(C)cc(Br)cc1C=O
InChIInChI=1S/C14H18BrNO3/c1-4-10(3)16-13(18)8-19-14-9(2)5-12(15)6-11(14)7-17/h5-7,10H,4,8H2,1-3H3,(H,16,18)
InChIKeyWWXBYPUBSDNLTM-UHFFFAOYSA-N
XLogP2.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-butan-2-ylacetamide
CID 112621010
N-butan-2-yl-2-(2,4-dichloro-6-formylphenoxy)acetamide
CID 43516026
ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)acetate
CID 112620712
N-butan-2-yl-2-[2,6-dimethyl-4-(methylaminomethyl)phenoxy]acetamide
CID 43276661
2-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]-N-propan-2-ylacetamide
CID 115961183
2-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]-N-pentan-2-ylacetamide
CID 115961086
5-bromo-3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde
CID 112620584
N-butan-2-yl-2-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]benzamide
CID 17151209
4-(4-bromo-2-formyl-6-methylphenoxy)-N-methylbutanamide
CID 112620752
2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-pentan-3-ylacetamide
CID 115962242
5-bromo-3-methyl-2-(2-oxo-2-piperidin-1-ylethoxy)benzaldehyde
CID 115961858
2-(3-bromo-5-fluorophenoxy)-N-butan-2-ylacetamide
CID 80964753

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-formyl-6-methylphenoxy)-N-butan-2-ylacetamide?
The IUPAC name of 2-(4-bromo-2-formyl-6-methylphenoxy)-N-butan-2-ylacetamide (CID 112620746) is 2-(4-bromo-2-formyl-6-methylphenoxy)-N-butan-2-ylacetamide.
What is the SMILES notation for 2-(4-bromo-2-formyl-6-methylphenoxy)-N-butan-2-ylacetamide?
The canonical SMILES for 2-(4-bromo-2-formyl-6-methylphenoxy)-N-butan-2-ylacetamide is CCC(C)NC(=O)COc1c(C)cc(Br)cc1C=O.
What is the InChIKey of 2-(4-bromo-2-formyl-6-methylphenoxy)-N-butan-2-ylacetamide?
The InChIKey is WWXBYPUBSDNLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-4-10(3)16-13(18)8-19-14-9(2)5-12(15)6-11(14)7-17/h5-7,10H,4,8H2,1-3H3,(H,16,18).
What are the key properties of 2-(4-bromo-2-formyl-6-methylphenoxy)-N-butan-2-ylacetamide?
2-(4-bromo-2-formyl-6-methylphenoxy)-N-butan-2-ylacetamide has a molecular weight of 328.21 g/mol, XLogP of 2.86, 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-formyl-6-methylphenoxy)-N-butan-2-ylacetamide is sourced from PubChem (CID 112620746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).