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

C14H20BrNO3 — CID 112621010

IUPAC2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-butan-2-ylacetamide
SMILESCCC(C)NC(=O)COc1c(C)cc(Br)cc1CO
InChIInChI=1S/C14H20BrNO3/c1-4-10(3)16-13(18)8-19-14-9(2)5-12(15)6-11(14)7-17/h5-6,10,17H,4,7-8H2,1-3H3,(H,16,18)
InChIKeyUWBXXLNWKQNWJC-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.54
Rot. Bonds6

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

2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-butan-2-ylacetamide (PubChem CID 112621010) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-butan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-butan-2-ylacetamide
PubChem CID112621010
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-butan-2-ylacetamide
SMILESCCC(C)NC(=O)COc1c(C)cc(Br)cc1CO
InChIInChI=1S/C14H20BrNO3/c1-4-10(3)16-13(18)8-19-14-9(2)5-12(15)6-11(14)7-17/h5-6,10,17H,4,7-8H2,1-3H3,(H,16,18)
InChIKeyUWBXXLNWKQNWJC-UHFFFAOYSA-N
XLogP2.54
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-pentan-3-ylacetamide
CID 115962242
2-(4-bromo-2-formyl-6-methylphenoxy)-N-butan-2-ylacetamide
CID 112620746
2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-butan-2-ylpropanamide
CID 115962149
2-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]-N-pentan-2-ylacetamide
CID 115961086
2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-butan-2-ylacetamide
CID 43083056
2-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]-N-propan-2-ylacetamide
CID 115961183
2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-prop-2-ynylacetamide
CID 112620979
2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]-N-pentan-3-ylacetamide
CID 115962726
N-butan-2-yl-2-[2,6-dimethyl-4-(methylaminomethyl)phenoxy]acetamide
CID 43276661
2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1-piperidin-1-ylethanone
CID 115962201
[5-bromo-2-(2-bromoprop-2-enoxy)-3-methylphenyl]methanol
CID 112621176
butyl 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]acetate
CID 112621145

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-butan-2-ylacetamide?
The IUPAC name of 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-butan-2-ylacetamide (CID 112621010) is 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-butan-2-ylacetamide.
What is the SMILES notation for 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-butan-2-ylacetamide?
The canonical SMILES for 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-butan-2-ylacetamide is CCC(C)NC(=O)COc1c(C)cc(Br)cc1CO.
What is the InChIKey of 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-butan-2-ylacetamide?
The InChIKey is UWBXXLNWKQNWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-4-10(3)16-13(18)8-19-14-9(2)5-12(15)6-11(14)7-17/h5-6,10,17H,4,7-8H2,1-3H3,(H,16,18).
What are the key properties of 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-butan-2-ylacetamide?
2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-butan-2-ylacetamide has a molecular weight of 330.22 g/mol, XLogP of 2.54, 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-ylacetamide is sourced from PubChem (CID 112621010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).