4-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]butan-2-one

C16H23NO2 — CID 122185217

IUPAC4-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(CN2CCCCC2)c(O)c1
InChIInChI=1S/C16H23NO2/c1-13(18)5-6-14-7-8-15(16(19)11-14)12-17-9-3-2-4-10-17/h7-8,11,19H,2-6,9-10,12H2,1H3
InChIKeyAFFODWKGHGFDNH-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.90
Rot. Bonds5

About 4-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]butan-2-one

4-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]butan-2-one (PubChem CID 122185217) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 4-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]butan-2-one.

Molecular Properties

Compound Name4-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]butan-2-one
PubChem CID122185217
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name4-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(CN2CCCCC2)c(O)c1
InChIInChI=1S/C16H23NO2/c1-13(18)5-6-14-7-8-15(16(19)11-14)12-17-9-3-2-4-10-17/h7-8,11,19H,2-6,9-10,12H2,1H3
InChIKeyAFFODWKGHGFDNH-UHFFFAOYSA-N
XLogP2.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]butan-2-one?
The IUPAC name of 4-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]butan-2-one (CID 122185217) is 4-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]butan-2-one.
What is the SMILES notation for 4-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]butan-2-one?
The canonical SMILES for 4-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]butan-2-one is CC(=O)CCc1ccc(CN2CCCCC2)c(O)c1.
What is the InChIKey of 4-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]butan-2-one?
The InChIKey is AFFODWKGHGFDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-13(18)5-6-14-7-8-15(16(19)11-14)12-17-9-3-2-4-10-17/h7-8,11,19H,2-6,9-10,12H2,1H3.
What are the key properties of 4-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]butan-2-one?
4-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]butan-2-one has a molecular weight of 261.37 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]butan-2-one is sourced from PubChem (CID 122185217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).