2-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methylbutanal

C13H23NO2 — CID 63768755

IUPAC2-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methylbutanal
SMILESCCC(C)(C=O)CN1C2CCC1CC(O)C2
InChIInChI=1S/C13H23NO2/c1-3-13(2,9-15)8-14-10-4-5-11(14)7-12(16)6-10/h9-12,16H,3-8H2,1-2H3
InChIKeyRTKRDQQUSAMWHP-UHFFFAOYSA-N
MW225.33 g/mol
LogP1.59
Rot. Bonds4

About 2-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methylbutanal

2-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methylbutanal (PubChem CID 63768755) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 2-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methylbutanal.

Molecular Properties

Compound Name2-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methylbutanal
PubChem CID63768755
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name2-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methylbutanal
SMILESCCC(C)(C=O)CN1C2CCC1CC(O)C2
InChIInChI=1S/C13H23NO2/c1-3-13(2,9-15)8-14-10-4-5-11(14)7-12(16)6-10/h9-12,16H,3-8H2,1-2H3
InChIKeyRTKRDQQUSAMWHP-UHFFFAOYSA-N
XLogP1.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 51.59
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 2-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methylbutanal?
The IUPAC name of 2-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methylbutanal (CID 63768755) is 2-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methylbutanal.
What is the SMILES notation for 2-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methylbutanal?
The canonical SMILES for 2-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methylbutanal is CCC(C)(C=O)CN1C2CCC1CC(O)C2.
What is the InChIKey of 2-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methylbutanal?
The InChIKey is RTKRDQQUSAMWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-3-13(2,9-15)8-14-10-4-5-11(14)7-12(16)6-10/h9-12,16H,3-8H2,1-2H3.
What are the key properties of 2-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methylbutanal?
2-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methylbutanal has a molecular weight of 225.33 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methylbutanal is sourced from PubChem (CID 63768755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).