1-[3-bromo-4-[2-(hydroxymethyl)piperidin-1-yl]phenyl]ethanone

C14H18BrNO2 — CID 62909487

IUPAC1-[3-bromo-4-[2-(hydroxymethyl)piperidin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCCCC2CO)c(Br)c1
InChIInChI=1S/C14H18BrNO2/c1-10(18)11-5-6-14(13(15)8-11)16-7-3-2-4-12(16)9-17/h5-6,8,12,17H,2-4,7,9H2,1H3
InChIKeyUQAQXXDKHFEIIT-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.00
Rot. Bonds3

About 1-[3-bromo-4-[2-(hydroxymethyl)piperidin-1-yl]phenyl]ethanone

1-[3-bromo-4-[2-(hydroxymethyl)piperidin-1-yl]phenyl]ethanone (PubChem CID 62909487) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 1-[3-bromo-4-[2-(hydroxymethyl)piperidin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-4-[2-(hydroxymethyl)piperidin-1-yl]phenyl]ethanone
PubChem CID62909487
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name1-[3-bromo-4-[2-(hydroxymethyl)piperidin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCCCC2CO)c(Br)c1
InChIInChI=1S/C14H18BrNO2/c1-10(18)11-5-6-14(13(15)8-11)16-7-3-2-4-12(16)9-17/h5-6,8,12,17H,2-4,7,9H2,1H3
InChIKeyUQAQXXDKHFEIIT-UHFFFAOYSA-N
XLogP3.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-bromophenyl]ethanone
CID 102726722
1-[3-bromo-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanone
CID 102781698
(1R)-1-[3-bromo-4-[2-(hydroxymethyl)azepan-1-yl]phenyl]ethanol
CID 104891570
1-[4-(2-ethylazepan-1-yl)-3-fluorophenyl]ethanone
CID 104690171
1-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 117028425
3-bromo-4-(2-methylpiperidin-1-yl)benzamide
CID 169336360
1-[2-[2-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 62873749
3-amino-4-[2-(hydroxymethyl)azepan-1-yl]-N-methylbenzamide
CID 116633969
1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromophenyl]ethanone
CID 63532498
5-fluoro-2-[2-(hydroxymethyl)piperidin-1-yl]benzaldehyde
CID 61407533
3-bromo-4-(2-propylpiperidin-1-yl)benzenecarboximidamide
CID 83055859
4-amino-3-[2-(hydroxymethyl)piperidin-1-yl]-N-methylbenzamide
CID 63357388

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[2-(hydroxymethyl)piperidin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-bromo-4-[2-(hydroxymethyl)piperidin-1-yl]phenyl]ethanone (CID 62909487) is 1-[3-bromo-4-[2-(hydroxymethyl)piperidin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-bromo-4-[2-(hydroxymethyl)piperidin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-bromo-4-[2-(hydroxymethyl)piperidin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCCCC2CO)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-[2-(hydroxymethyl)piperidin-1-yl]phenyl]ethanone?
The InChIKey is UQAQXXDKHFEIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-10(18)11-5-6-14(13(15)8-11)16-7-3-2-4-12(16)9-17/h5-6,8,12,17H,2-4,7,9H2,1H3.
What are the key properties of 1-[3-bromo-4-[2-(hydroxymethyl)piperidin-1-yl]phenyl]ethanone?
1-[3-bromo-4-[2-(hydroxymethyl)piperidin-1-yl]phenyl]ethanone has a molecular weight of 312.21 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[2-(hydroxymethyl)piperidin-1-yl]phenyl]ethanone is sourced from PubChem (CID 62909487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).