2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)benzaldehyde

C13H16N2O — CID 84784776

IUPAC2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)benzaldehyde
SMILESO=Cc1ccccc1CN1CC2CC1CN2
InChIInChI=1S/C13H16N2O/c16-9-11-4-2-1-3-10(11)7-15-8-12-5-13(15)6-14-12/h1-4,9,12-14H,5-8H2
InChIKeyQMHSGKJZCADUIB-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.05
Rot. Bonds3

About 2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)benzaldehyde

2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)benzaldehyde (PubChem CID 84784776) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)benzaldehyde.

Molecular Properties

Compound Name2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)benzaldehyde
PubChem CID84784776
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)benzaldehyde
SMILESO=Cc1ccccc1CN1CC2CC1CN2
InChIInChI=1S/C13H16N2O/c16-9-11-4-2-1-3-10(11)7-15-8-12-5-13(15)6-14-12/h1-4,9,12-14H,5-8H2
InChIKeyQMHSGKJZCADUIB-UHFFFAOYSA-N
XLogP1.05
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)benzaldehyde 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 2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)benzaldehyde?
The IUPAC name of 2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)benzaldehyde (CID 84784776) is 2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)benzaldehyde.
What is the SMILES notation for 2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)benzaldehyde?
The canonical SMILES for 2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)benzaldehyde is O=Cc1ccccc1CN1CC2CC1CN2.
What is the InChIKey of 2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)benzaldehyde?
The InChIKey is QMHSGKJZCADUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c16-9-11-4-2-1-3-10(11)7-15-8-12-5-13(15)6-14-12/h1-4,9,12-14H,5-8H2.
What are the key properties of 2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)benzaldehyde?
2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)benzaldehyde has a molecular weight of 216.28 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)benzaldehyde is sourced from PubChem (CID 84784776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).