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

C13H18BrNO3 — CID 43083056

IUPAC2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-butan-2-ylacetamide
SMILESCCC(C)NC(=O)COc1ccc(Br)cc1CO
InChIInChI=1S/C13H18BrNO3/c1-3-9(2)15-13(17)8-18-12-5-4-11(14)6-10(12)7-16/h4-6,9,16H,3,7-8H2,1-2H3,(H,15,17)
InChIKeyMDWAUTXRXHXYHP-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.23
Rot. Bonds6

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

2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-butan-2-ylacetamide (PubChem CID 43083056) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-butan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-butan-2-ylacetamide
PubChem CID43083056
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Name2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-butan-2-ylacetamide
SMILESCCC(C)NC(=O)COc1ccc(Br)cc1CO
InChIInChI=1S/C13H18BrNO3/c1-3-9(2)15-13(17)8-18-12-5-4-11(14)6-10(12)7-16/h4-6,9,16H,3,7-8H2,1-2H3,(H,15,17)
InChIKeyMDWAUTXRXHXYHP-UHFFFAOYSA-N
XLogP2.23
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-bromo-2-(ethylaminomethyl)phenoxy]-N-butan-2-ylacetamide
CID 43277522
2-[2-[(1R)-1-aminoethyl]-5-bromophenoxy]-N-butan-2-ylacetamide
CID 102946716
2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-butan-2-ylacetamide
CID 112621010
2-(4-bromophenoxy)-N-[(2S)-butan-2-yl]acetamide
CID 888398
2-[4-bromo-2-(hydroxymethyl)phenoxy]acetic acid
CID 894151
2-(2-bromophenoxy)-N-butan-2-ylacetamide
CID 19170000
3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide
CID 55948157
2-(2,4-dibromophenoxy)-N-(1-methoxypropan-2-yl)acetamide
CID 18161002
N-butan-2-yl-2-[4-chloro-2-(ethylaminomethyl)phenoxy]acetamide
CID 43277958
2-[2-(2-aminopropyl)-4-fluorophenoxy]-N-butan-2-ylacetamide
CID 107700699
(2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]propanoic acid
CID 54991092
2-(5-bromo-2-fluorophenoxy)-N-pentan-2-ylacetamide
CID 115919130

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-butan-2-ylacetamide?
The IUPAC name of 2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-butan-2-ylacetamide (CID 43083056) is 2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-butan-2-ylacetamide.
What is the SMILES notation for 2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-butan-2-ylacetamide?
The canonical SMILES for 2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-butan-2-ylacetamide is CCC(C)NC(=O)COc1ccc(Br)cc1CO.
What is the InChIKey of 2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-butan-2-ylacetamide?
The InChIKey is MDWAUTXRXHXYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-3-9(2)15-13(17)8-18-12-5-4-11(14)6-10(12)7-16/h4-6,9,16H,3,7-8H2,1-2H3,(H,15,17).
What are the key properties of 2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-butan-2-ylacetamide?
2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-butan-2-ylacetamide has a molecular weight of 316.20 g/mol, XLogP of 2.23, 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)phenoxy]-N-butan-2-ylacetamide is sourced from PubChem (CID 43083056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).