3-(4-hydroxy-1-methylpiperidin-4-yl)benzaldehyde

C13H17NO2 — CID 105474106

IUPAC3-(4-hydroxy-1-methylpiperidin-4-yl)benzaldehyde
SMILESCN1CCC(O)(c2cccc(C=O)c2)CC1
InChIInChI=1S/C13H17NO2/c1-14-7-5-13(16,6-8-14)12-4-2-3-11(9-12)10-15/h2-4,9-10,16H,5-8H2,1H3
InChIKeyLDPUNUUPMIBYAN-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.41
Rot. Bonds2

About 3-(4-hydroxy-1-methylpiperidin-4-yl)benzaldehyde

3-(4-hydroxy-1-methylpiperidin-4-yl)benzaldehyde (PubChem CID 105474106) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3-(4-hydroxy-1-methylpiperidin-4-yl)benzaldehyde.

Molecular Properties

Compound Name3-(4-hydroxy-1-methylpiperidin-4-yl)benzaldehyde
PubChem CID105474106
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3-(4-hydroxy-1-methylpiperidin-4-yl)benzaldehyde
SMILESCN1CCC(O)(c2cccc(C=O)c2)CC1
InChIInChI=1S/C13H17NO2/c1-14-7-5-13(16,6-8-14)12-4-2-3-11(9-12)10-15/h2-4,9-10,16H,5-8H2,1H3
InChIKeyLDPUNUUPMIBYAN-UHFFFAOYSA-N
XLogP1.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.41
H-Bond Donors ≤ 51
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 3-(4-hydroxy-1-methylpiperidin-4-yl)benzaldehyde?
The IUPAC name of 3-(4-hydroxy-1-methylpiperidin-4-yl)benzaldehyde (CID 105474106) is 3-(4-hydroxy-1-methylpiperidin-4-yl)benzaldehyde.
What is the SMILES notation for 3-(4-hydroxy-1-methylpiperidin-4-yl)benzaldehyde?
The canonical SMILES for 3-(4-hydroxy-1-methylpiperidin-4-yl)benzaldehyde is CN1CCC(O)(c2cccc(C=O)c2)CC1.
What is the InChIKey of 3-(4-hydroxy-1-methylpiperidin-4-yl)benzaldehyde?
The InChIKey is LDPUNUUPMIBYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-14-7-5-13(16,6-8-14)12-4-2-3-11(9-12)10-15/h2-4,9-10,16H,5-8H2,1H3.
What are the key properties of 3-(4-hydroxy-1-methylpiperidin-4-yl)benzaldehyde?
3-(4-hydroxy-1-methylpiperidin-4-yl)benzaldehyde has a molecular weight of 219.28 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-1-methylpiperidin-4-yl)benzaldehyde is sourced from PubChem (CID 105474106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).