2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1-piperidin-1-ylethanone

C15H20BrNO3 — CID 115962201

IUPAC2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1-piperidin-1-ylethanone
SMILESCc1cc(Br)cc(CO)c1OCC(=O)N1CCCCC1
InChIInChI=1S/C15H20BrNO3/c1-11-7-13(16)8-12(9-18)15(11)20-10-14(19)17-5-3-2-4-6-17/h7-8,18H,2-6,9-10H2,1H3
InChIKeyOPPLYASEMDFNDG-UHFFFAOYSA-N
MW342.23 g/mol
LogP2.64
Rot. Bonds4

About 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1-piperidin-1-ylethanone

2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1-piperidin-1-ylethanone (PubChem CID 115962201) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1-piperidin-1-ylethanone
PubChem CID115962201
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1-piperidin-1-ylethanone
SMILESCc1cc(Br)cc(CO)c1OCC(=O)N1CCCCC1
InChIInChI=1S/C15H20BrNO3/c1-11-7-13(16)8-12(9-18)15(11)20-10-14(19)17-5-3-2-4-6-17/h7-8,18H,2-6,9-10H2,1H3
InChIKeyOPPLYASEMDFNDG-UHFFFAOYSA-N
XLogP2.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-3-methyl-2-(2-oxo-2-piperidin-1-ylethoxy)benzaldehyde
CID 115961858
5-bromo-3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde
CID 112620584
5-bromo-3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzenesulfonamide
CID 82915970
2-(2,6-dimethyl-4-pyrrolidin-1-ylphenoxy)-1-pyrrolidin-1-ylethanone
CID 168515037
[5-bromo-2-(2-bromoprop-2-enoxy)-3-methylphenyl]methanol
CID 112621176
2-(2-amino-4-bromo-6-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 79844920
[5-bromo-2-(cyclobutylmethoxy)-3-methylphenyl]methanol
CID 112621165
2-(2,4,6-trimethylphenoxy)-1-[4-[2-(2,4,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 1281511
2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-pentan-3-ylacetamide
CID 115962242
butyl 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]acetate
CID 112621145
(5-bromo-3-methyl-2-propoxyphenyl)methanol
CID 112621128
2-(4-azido-2,6-dimethylphenoxy)-1-pyrrolidin-1-ylethanone
CID 169326260

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1-piperidin-1-ylethanone (CID 115962201) is 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1-piperidin-1-ylethanone is Cc1cc(Br)cc(CO)c1OCC(=O)N1CCCCC1.
What is the InChIKey of 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1-piperidin-1-ylethanone?
The InChIKey is OPPLYASEMDFNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-11-7-13(16)8-12(9-18)15(11)20-10-14(19)17-5-3-2-4-6-17/h7-8,18H,2-6,9-10H2,1H3.
What are the key properties of 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1-piperidin-1-ylethanone?
2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1-piperidin-1-ylethanone has a molecular weight of 342.23 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1-piperidin-1-ylethanone is sourced from PubChem (CID 115962201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).