2-(4-bromo-2-propan-2-ylphenoxy)-1-piperidin-1-ylethanone

C16H22BrNO2 — CID 19201398

IUPAC2-(4-bromo-2-propan-2-ylphenoxy)-1-piperidin-1-ylethanone
SMILESCC(C)c1cc(Br)ccc1OCC(=O)N1CCCCC1
InChIInChI=1S/C16H22BrNO2/c1-12(2)14-10-13(17)6-7-15(14)20-11-16(19)18-8-4-3-5-9-18/h6-7,10,12H,3-5,8-9,11H2,1-2H3
InChIKeyJGIHBZWHIQHCOL-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.96
Rot. Bonds4

About 2-(4-bromo-2-propan-2-ylphenoxy)-1-piperidin-1-ylethanone

2-(4-bromo-2-propan-2-ylphenoxy)-1-piperidin-1-ylethanone (PubChem CID 19201398) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 2-(4-bromo-2-propan-2-ylphenoxy)-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(4-bromo-2-propan-2-ylphenoxy)-1-piperidin-1-ylethanone
PubChem CID19201398
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name2-(4-bromo-2-propan-2-ylphenoxy)-1-piperidin-1-ylethanone
SMILESCC(C)c1cc(Br)ccc1OCC(=O)N1CCCCC1
InChIInChI=1S/C16H22BrNO2/c1-12(2)14-10-13(17)6-7-15(14)20-11-16(19)18-8-4-3-5-9-18/h6-7,10,12H,3-5,8-9,11H2,1-2H3
InChIKeyJGIHBZWHIQHCOL-UHFFFAOYSA-N
XLogP3.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylethanone
CID 63365992
2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 78932602
2-(4-bromo-2-propan-2-ylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
CID 115402269
1-(azepan-1-yl)-2-[5-bromo-2-(1-hydroxyethyl)phenoxy]ethanone
CID 102948266
1-(azepan-1-yl)-2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]ethanone
CID 63364408
1-(azepan-1-yl)-2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]ethanone
CID 78933520
2-(4-bromo-2-propan-2-ylphenoxy)-N-[2-(piperidine-1-carbonyl)phenyl]acetamide
CID 17188929
1-(azepan-1-yl)-2-[4-bromo-2-(methylaminomethyl)phenoxy]ethanone
CID 43277454
1-(azepan-1-yl)-2-(5-bromo-2-fluorophenoxy)ethanone
CID 115918563
2-[2-(1-aminoethyl)-5-bromophenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 102946345
2-(4-bromo-2-propan-2-ylphenoxy)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 17188921
1-(azetidin-1-yl)-2-(4-bromo-2-fluorophenoxy)ethanone
CID 78799892

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-propan-2-ylphenoxy)-1-piperidin-1-ylethanone?
The IUPAC name of 2-(4-bromo-2-propan-2-ylphenoxy)-1-piperidin-1-ylethanone (CID 19201398) is 2-(4-bromo-2-propan-2-ylphenoxy)-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(4-bromo-2-propan-2-ylphenoxy)-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(4-bromo-2-propan-2-ylphenoxy)-1-piperidin-1-ylethanone is CC(C)c1cc(Br)ccc1OCC(=O)N1CCCCC1.
What is the InChIKey of 2-(4-bromo-2-propan-2-ylphenoxy)-1-piperidin-1-ylethanone?
The InChIKey is JGIHBZWHIQHCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-12(2)14-10-13(17)6-7-15(14)20-11-16(19)18-8-4-3-5-9-18/h6-7,10,12H,3-5,8-9,11H2,1-2H3.
What are the key properties of 2-(4-bromo-2-propan-2-ylphenoxy)-1-piperidin-1-ylethanone?
2-(4-bromo-2-propan-2-ylphenoxy)-1-piperidin-1-ylethanone has a molecular weight of 340.26 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-propan-2-ylphenoxy)-1-piperidin-1-ylethanone is sourced from PubChem (CID 19201398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).