2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-(2-methylbutan-2-yl)propanamide

C16H24BrNO3 — CID 115962241

IUPAC2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-(2-methylbutan-2-yl)propanamide
SMILESCCC(C)(C)NC(=O)C(C)Oc1c(C)cc(Br)cc1CO
InChIInChI=1S/C16H24BrNO3/c1-6-16(4,5)18-15(20)11(3)21-14-10(2)7-13(17)8-12(14)9-19/h7-8,11,19H,6,9H2,1-5H3,(H,18,20)
InChIKeyJZQLLBLEAOQKQY-UHFFFAOYSA-N
MW358.28 g/mol
LogP3.32
Rot. Bonds6

About 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-(2-methylbutan-2-yl)propanamide

2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-(2-methylbutan-2-yl)propanamide (PubChem CID 115962241) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-(2-methylbutan-2-yl)propanamide.

Molecular Properties

Compound Name2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-(2-methylbutan-2-yl)propanamide
PubChem CID115962241
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC Name2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-(2-methylbutan-2-yl)propanamide
SMILESCCC(C)(C)NC(=O)C(C)Oc1c(C)cc(Br)cc1CO
InChIInChI=1S/C16H24BrNO3/c1-6-16(4,5)18-15(20)11(3)21-14-10(2)7-13(17)8-12(14)9-19/h7-8,11,19H,6,9H2,1-5H3,(H,18,20)
InChIKeyJZQLLBLEAOQKQY-UHFFFAOYSA-N
XLogP3.32
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-N-(2-methylbutan-2-yl)propanamide
CID 43118005
2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-butan-2-ylpropanamide
CID 115962149
2-[2-bromo-6-(hydroxymethyl)phenoxy]-N-(2-methylbutan-2-yl)propanamide
CID 61391752
2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-tert-butylpropanamide
CID 115960904
2-[2-(hydroxymethyl)-4-methylphenoxy]-N-(2-methylbutan-2-yl)propanamide
CID 63325105
2-[2-chloro-6-(hydroxymethyl)phenoxy]-N-(2-methylbutan-2-yl)propanamide
CID 115956300
2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-butan-2-ylacetamide
CID 112621010
2-(4-bromo-2,6-dimethylphenoxy)-N-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]ethyl]propanamide
CID 4961209
2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-pentan-3-ylacetamide
CID 115962242
2-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]-N-propan-2-ylpropanamide
CID 115961088
2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]-N-methylpropanamide
CID 115962935
2-(2-amino-4-bromo-6-methylphenoxy)-N-(2-methylbutan-2-yl)acetamide
CID 79844124

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-(2-methylbutan-2-yl)propanamide?
The IUPAC name of 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-(2-methylbutan-2-yl)propanamide (CID 115962241) is 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-(2-methylbutan-2-yl)propanamide.
What is the SMILES notation for 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-(2-methylbutan-2-yl)propanamide?
The canonical SMILES for 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-(2-methylbutan-2-yl)propanamide is CCC(C)(C)NC(=O)C(C)Oc1c(C)cc(Br)cc1CO.
What is the InChIKey of 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-(2-methylbutan-2-yl)propanamide?
The InChIKey is JZQLLBLEAOQKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO3/c1-6-16(4,5)18-15(20)11(3)21-14-10(2)7-13(17)8-12(14)9-19/h7-8,11,19H,6,9H2,1-5H3,(H,18,20).
What are the key properties of 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-(2-methylbutan-2-yl)propanamide?
2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-(2-methylbutan-2-yl)propanamide has a molecular weight of 358.28 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-(2-methylbutan-2-yl)propanamide is sourced from PubChem (CID 115962241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).