5-tert-butyl-2-hydroxy-3-(piperidin-1-ylmethyl)benzaldehyde

C17H25NO2 — CID 12985077

IUPAC5-tert-butyl-2-hydroxy-3-(piperidin-1-ylmethyl)benzaldehyde
SMILESCC(C)(C)c1cc(C=O)c(O)c(CN2CCCCC2)c1
InChIInChI=1S/C17H25NO2/c1-17(2,3)15-9-13(16(20)14(10-15)12-19)11-18-7-5-4-6-8-18/h9-10,12,20H,4-8,11H2,1-3H3
InChIKeyDBIQYAYUAYASGI-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.49
Rot. Bonds3

About 5-tert-butyl-2-hydroxy-3-(piperidin-1-ylmethyl)benzaldehyde

5-tert-butyl-2-hydroxy-3-(piperidin-1-ylmethyl)benzaldehyde (PubChem CID 12985077) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 5-tert-butyl-2-hydroxy-3-(piperidin-1-ylmethyl)benzaldehyde.

Molecular Properties

Compound Name5-tert-butyl-2-hydroxy-3-(piperidin-1-ylmethyl)benzaldehyde
PubChem CID12985077
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name5-tert-butyl-2-hydroxy-3-(piperidin-1-ylmethyl)benzaldehyde
SMILESCC(C)(C)c1cc(C=O)c(O)c(CN2CCCCC2)c1
InChIInChI=1S/C17H25NO2/c1-17(2,3)15-9-13(16(20)14(10-15)12-19)11-18-7-5-4-6-8-18/h9-10,12,20H,4-8,11H2,1-3H3
InChIKeyDBIQYAYUAYASGI-UHFFFAOYSA-N
XLogP3.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-hydroxy-3-(piperidin-1-ylmethyl)benzaldehyde?
The IUPAC name of 5-tert-butyl-2-hydroxy-3-(piperidin-1-ylmethyl)benzaldehyde (CID 12985077) is 5-tert-butyl-2-hydroxy-3-(piperidin-1-ylmethyl)benzaldehyde.
What is the SMILES notation for 5-tert-butyl-2-hydroxy-3-(piperidin-1-ylmethyl)benzaldehyde?
The canonical SMILES for 5-tert-butyl-2-hydroxy-3-(piperidin-1-ylmethyl)benzaldehyde is CC(C)(C)c1cc(C=O)c(O)c(CN2CCCCC2)c1.
What is the InChIKey of 5-tert-butyl-2-hydroxy-3-(piperidin-1-ylmethyl)benzaldehyde?
The InChIKey is DBIQYAYUAYASGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-17(2,3)15-9-13(16(20)14(10-15)12-19)11-18-7-5-4-6-8-18/h9-10,12,20H,4-8,11H2,1-3H3.
What are the key properties of 5-tert-butyl-2-hydroxy-3-(piperidin-1-ylmethyl)benzaldehyde?
5-tert-butyl-2-hydroxy-3-(piperidin-1-ylmethyl)benzaldehyde has a molecular weight of 275.39 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-hydroxy-3-(piperidin-1-ylmethyl)benzaldehyde is sourced from PubChem (CID 12985077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).