3-(4-bromophenyl)-3,9-diazabicyclo[3.3.1]nonane

C13H17BrN2 — CID 24742893

IUPAC3-(4-bromophenyl)-3,9-diazabicyclo[3.3.1]nonane
SMILESBrc1ccc(N2CC3CCCC(C2)N3)cc1
InChIInChI=1S/C13H17BrN2/c14-10-4-6-13(7-5-10)16-8-11-2-1-3-12(9-16)15-11/h4-7,11-12,15H,1-3,8-9H2
InChIKeyNRLLWZDXCLKEFZ-UHFFFAOYSA-N
MW281.20 g/mol
LogP2.78
Rot. Bonds1

About 3-(4-bromophenyl)-3,9-diazabicyclo[3.3.1]nonane

3-(4-bromophenyl)-3,9-diazabicyclo[3.3.1]nonane (PubChem CID 24742893) has the molecular formula C13H17BrN2 and a molecular weight of 281.20 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3,9-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-(4-bromophenyl)-3,9-diazabicyclo[3.3.1]nonane
PubChem CID24742893
Molecular FormulaC13H17BrN2
Molecular Weight281.20 g/mol
Exact Mass280.06
IUPAC Name3-(4-bromophenyl)-3,9-diazabicyclo[3.3.1]nonane
SMILESBrc1ccc(N2CC3CCCC(C2)N3)cc1
InChIInChI=1S/C13H17BrN2/c14-10-4-6-13(7-5-10)16-8-11-2-1-3-12(9-16)15-11/h4-7,11-12,15H,1-3,8-9H2
InChIKeyNRLLWZDXCLKEFZ-UHFFFAOYSA-N
XLogP2.78
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(4-bromophenyl)-3,9-diazabicyclo[3.3.1]nonane 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 3-(4-bromophenyl)-3,9-diazabicyclo[3.3.1]nonane?
The IUPAC name of 3-(4-bromophenyl)-3,9-diazabicyclo[3.3.1]nonane (CID 24742893) is 3-(4-bromophenyl)-3,9-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-(4-bromophenyl)-3,9-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 3-(4-bromophenyl)-3,9-diazabicyclo[3.3.1]nonane is Brc1ccc(N2CC3CCCC(C2)N3)cc1.
What is the InChIKey of 3-(4-bromophenyl)-3,9-diazabicyclo[3.3.1]nonane?
The InChIKey is NRLLWZDXCLKEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2/c14-10-4-6-13(7-5-10)16-8-11-2-1-3-12(9-16)15-11/h4-7,11-12,15H,1-3,8-9H2.
What are the key properties of 3-(4-bromophenyl)-3,9-diazabicyclo[3.3.1]nonane?
3-(4-bromophenyl)-3,9-diazabicyclo[3.3.1]nonane has a molecular weight of 281.20 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3,9-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 24742893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).