2-[[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]benzaldehyde

C24H34N2O — CID 90268831

About 2-[[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]benzaldehyde

2-[[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]benzaldehyde (PubChem CID 90268831) has the molecular formula C24H34N2O and a molecular weight of 366.55 g/mol. Its IUPAC name is 2-[[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]benzaldehyde.

Molecular Properties

• Compound Name: 2-[[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]benzaldehyde
• PubChem CID: 90268831
• Molecular Formula: C24H34N2O
• Molecular Weight: 366.55 g/mol
• Exact Mass: 366.27
• IUPAC Name: 2-[[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]benzaldehyde
• SMILES: O=Cc1ccccc1NC1CC2CCCC(C1)N2C1CC2CCCC(C2)C1
• InChI: InChI=1S/C24H34N2O/c27-16-19-7-1-2-10-24(19)25-20-14-21-8-4-9-22(15-20)26(21)23-12-17-5-3-6-18(11-17)13-23/h1-2,7,10,16-18,20-23,25H,3-6,8-9,11-15H2
• InChIKey: BDOSBSHUCTWPPX-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.55
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]benzaldehyde?

The IUPAC name of 2-[[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]benzaldehyde (CID 90268831) is 2-[[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]benzaldehyde.

What is the SMILES notation for 2-[[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]benzaldehyde?

The canonical SMILES for 2-[[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]benzaldehyde is O=Cc1ccccc1NC1CC2CCCC(C1)N2C1CC2CCCC(C2)C1.

What is the InChIKey of 2-[[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]benzaldehyde?

The InChIKey is BDOSBSHUCTWPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O/c27-16-19-7-1-2-10-24(19)25-20-14-21-8-4-9-22(15-20)26(21)23-12-17-5-3-6-18(11-17)13-23/h1-2,7,10,16-18,20-23,25H,3-6,8-9,11-15H2.

What are the key properties of 2-[[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]benzaldehyde?

2-[[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]benzaldehyde has a molecular weight of 366.55 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]benzaldehyde is sourced from PubChem (CID 90268831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).