1-[5-chloro-2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethanone

C14H18ClNO2 — CID 43792814

IUPAC1-[5-chloro-2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethanone
SMILESCC(=O)c1cc(Cl)cc(CN2CCCCC2)c1O
InChIInChI=1S/C14H18ClNO2/c1-10(17)13-8-12(15)7-11(14(13)18)9-16-5-3-2-4-6-16/h7-8,18H,2-6,9H2,1H3
InChIKeyKWCHLOOBSISBQM-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.23
Rot. Bonds3

About 1-[5-chloro-2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethanone

1-[5-chloro-2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethanone (PubChem CID 43792814) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 1-[5-chloro-2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethanone
PubChem CID43792814
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name1-[5-chloro-2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethanone
SMILESCC(=O)c1cc(Cl)cc(CN2CCCCC2)c1O
InChIInChI=1S/C14H18ClNO2/c1-10(17)13-8-12(15)7-11(14(13)18)9-16-5-3-2-4-6-16/h7-8,18H,2-6,9H2,1H3
InChIKeyKWCHLOOBSISBQM-UHFFFAOYSA-N
XLogP3.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethanone?
The IUPAC name of 1-[5-chloro-2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethanone (CID 43792814) is 1-[5-chloro-2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethanone.
What is the SMILES notation for 1-[5-chloro-2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethanone?
The canonical SMILES for 1-[5-chloro-2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethanone is CC(=O)c1cc(Cl)cc(CN2CCCCC2)c1O.
What is the InChIKey of 1-[5-chloro-2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethanone?
The InChIKey is KWCHLOOBSISBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-10(17)13-8-12(15)7-11(14(13)18)9-16-5-3-2-4-6-16/h7-8,18H,2-6,9H2,1H3.
What are the key properties of 1-[5-chloro-2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethanone?
1-[5-chloro-2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethanone has a molecular weight of 267.76 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethanone is sourced from PubChem (CID 43792814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).