2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-butan-2-ylpropanamide

C15H22BrNO3 — CID 115962149

IUPAC2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)Oc1c(C)cc(Br)cc1CO
InChIInChI=1S/C15H22BrNO3/c1-5-10(3)17-15(19)11(4)20-14-9(2)6-13(16)7-12(14)8-18/h6-7,10-11,18H,5,8H2,1-4H3,(H,17,19)
InChIKeyDIGFMBKLCIYILP-UHFFFAOYSA-N
MW344.25 g/mol
LogP2.93
Rot. Bonds6

About 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-butan-2-ylpropanamide

2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-butan-2-ylpropanamide (PubChem CID 115962149) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-butan-2-ylpropanamide
PubChem CID115962149
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Name2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)Oc1c(C)cc(Br)cc1CO
InChIInChI=1S/C15H22BrNO3/c1-5-10(3)17-15(19)11(4)20-14-9(2)6-13(16)7-12(14)8-18/h6-7,10-11,18H,5,8H2,1-4H3,(H,17,19)
InChIKeyDIGFMBKLCIYILP-UHFFFAOYSA-N
XLogP2.93
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-butan-2-ylacetamide
CID 112621010
2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-(2-methylbutan-2-yl)propanamide
CID 115962241
2-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]-N-propan-2-ylpropanamide
CID 115961088
2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-pentan-3-ylacetamide
CID 115962242
2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]-N-methylpropanamide
CID 115962935
2-(4-bromo-2,6-dimethylphenoxy)-N-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]ethyl]propanamide
CID 4961209
N-butan-2-yl-2-[4-chloro-2-(hydroxymethyl)phenoxy]propanamide
CID 43324858
2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-tert-butylpropanamide
CID 115960904
(2S)-N-[(2S)-butan-2-yl]-2-(2,4-dibromophenoxy)propanamide
CID 1234554
2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanoic acid
CID 115962678
2-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]propanoic acid
CID 115961506
2-[2-bromo-6-(hydroxymethyl)phenoxy]-N-pentan-2-ylpropanamide
CID 61391751

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-butan-2-ylpropanamide?
The IUPAC name of 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-butan-2-ylpropanamide (CID 115962149) is 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-butan-2-ylpropanamide.
What is the SMILES notation for 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-butan-2-ylpropanamide?
The canonical SMILES for 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-butan-2-ylpropanamide is CCC(C)NC(=O)C(C)Oc1c(C)cc(Br)cc1CO.
What is the InChIKey of 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-butan-2-ylpropanamide?
The InChIKey is DIGFMBKLCIYILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-5-10(3)17-15(19)11(4)20-14-9(2)6-13(16)7-12(14)8-18/h6-7,10-11,18H,5,8H2,1-4H3,(H,17,19).
What are the key properties of 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-butan-2-ylpropanamide?
2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-butan-2-ylpropanamide has a molecular weight of 344.25 g/mol, XLogP of 2.93, 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-butan-2-ylpropanamide is sourced from PubChem (CID 115962149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).