4-[(3-hydroxypiperidin-3-yl)methyl]benzaldehyde

C13H17NO2 — CID 105474116

IUPAC4-[(3-hydroxypiperidin-3-yl)methyl]benzaldehyde
SMILESO=Cc1ccc(CC2(O)CCCNC2)cc1
InChIInChI=1S/C13H17NO2/c15-9-12-4-2-11(3-5-12)8-13(16)6-1-7-14-10-13/h2-5,9,14,16H,1,6-8,10H2
InChIKeyWAXHRHFSJGHDNU-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.16
Rot. Bonds3

About 4-[(3-hydroxypiperidin-3-yl)methyl]benzaldehyde

4-[(3-hydroxypiperidin-3-yl)methyl]benzaldehyde (PubChem CID 105474116) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 4-[(3-hydroxypiperidin-3-yl)methyl]benzaldehyde.

Molecular Properties

Compound Name4-[(3-hydroxypiperidin-3-yl)methyl]benzaldehyde
PubChem CID105474116
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name4-[(3-hydroxypiperidin-3-yl)methyl]benzaldehyde
SMILESO=Cc1ccc(CC2(O)CCCNC2)cc1
InChIInChI=1S/C13H17NO2/c15-9-12-4-2-11(3-5-12)8-13(16)6-1-7-14-10-13/h2-5,9,14,16H,1,6-8,10H2
InChIKeyWAXHRHFSJGHDNU-UHFFFAOYSA-N
XLogP1.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxypiperidin-3-yl)methyl]benzaldehyde?
The IUPAC name of 4-[(3-hydroxypiperidin-3-yl)methyl]benzaldehyde (CID 105474116) is 4-[(3-hydroxypiperidin-3-yl)methyl]benzaldehyde.
What is the SMILES notation for 4-[(3-hydroxypiperidin-3-yl)methyl]benzaldehyde?
The canonical SMILES for 4-[(3-hydroxypiperidin-3-yl)methyl]benzaldehyde is O=Cc1ccc(CC2(O)CCCNC2)cc1.
What is the InChIKey of 4-[(3-hydroxypiperidin-3-yl)methyl]benzaldehyde?
The InChIKey is WAXHRHFSJGHDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c15-9-12-4-2-11(3-5-12)8-13(16)6-1-7-14-10-13/h2-5,9,14,16H,1,6-8,10H2.
What are the key properties of 4-[(3-hydroxypiperidin-3-yl)methyl]benzaldehyde?
4-[(3-hydroxypiperidin-3-yl)methyl]benzaldehyde has a molecular weight of 219.28 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxypiperidin-3-yl)methyl]benzaldehyde is sourced from PubChem (CID 105474116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).