1-[4-[5-chloro-2-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone

C13H17ClN2O2 — CID 114845158

IUPAC1-[4-[5-chloro-2-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(Cl)ccc2CO)CC1
InChIInChI=1S/C13H17ClN2O2/c1-10(18)15-4-6-16(7-5-15)13-8-12(14)3-2-11(13)9-17/h2-3,8,17H,4-7,9H2,1H3
InChIKeyJEBLCMZRTNGPMU-UHFFFAOYSA-N
MW268.74 g/mol
LogP1.50
Rot. Bonds2

About 1-[4-[5-chloro-2-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone

1-[4-[5-chloro-2-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 114845158) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 1-[4-[5-chloro-2-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-chloro-2-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID114845158
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name1-[4-[5-chloro-2-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(Cl)ccc2CO)CC1
InChIInChI=1S/C13H17ClN2O2/c1-10(18)15-4-6-16(7-5-15)13-8-12(14)3-2-11(13)9-17/h2-3,8,17H,4-7,9H2,1H3
InChIKeyJEBLCMZRTNGPMU-UHFFFAOYSA-N
XLogP1.50
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
1-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone
CID 54014888
[4-chloro-2-(4-ethylpiperidin-1-yl)phenyl]methanol
CID 114845335
1-[4-[2-(aminomethyl)-5-methylphenyl]piperazin-1-yl]ethanone
CID 62307234
N-[2-(4-acetylpiperazin-1-yl)-5-chlorophenyl]formamide
CID 168653528
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one
CID 90872728
1-[4-[4-(hydroxymethyl)-3-methylphenyl]-1,4-diazepan-1-yl]ethanone
CID 62135554
2-chloro-1-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethanone
CID 134069379
1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
CID 108944892
2-[4-[5-chloro-2-(ethylaminomethyl)phenyl]piperazin-1-yl]ethanol
CID 114848526
2-(4-chloro-2-fluorophenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 100751498
ethyl 4-[2-(aminomethyl)-4-chlorophenyl]piperazine-1-carboxylate
CID 107876779

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-chloro-2-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-chloro-2-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone (CID 114845158) is 1-[4-[5-chloro-2-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-chloro-2-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-chloro-2-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(Cl)ccc2CO)CC1.
What is the InChIKey of 1-[4-[5-chloro-2-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is JEBLCMZRTNGPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-10(18)15-4-6-16(7-5-15)13-8-12(14)3-2-11(13)9-17/h2-3,8,17H,4-7,9H2,1H3.
What are the key properties of 1-[4-[5-chloro-2-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone?
1-[4-[5-chloro-2-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 268.74 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-chloro-2-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 114845158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).