4-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-bromobenzonitrile

C15H18BrN3 — CID 82810191

IUPAC4-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-bromobenzonitrile
SMILESCN(c1ccc(C#N)cc1Br)C1CC2CCC(C1)N2
InChIInChI=1S/C15H18BrN3/c1-19(13-7-11-3-4-12(8-13)18-11)15-5-2-10(9-17)6-14(15)16/h2,5-6,11-13,18H,3-4,7-8H2,1H3
InChIKeyAKYBIEVGLDKOQR-UHFFFAOYSA-N
MW320.23 g/mol
LogP3.04
Rot. Bonds2

About 4-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-bromobenzonitrile

4-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-bromobenzonitrile (PubChem CID 82810191) has the molecular formula C15H18BrN3 and a molecular weight of 320.23 g/mol. Its IUPAC name is 4-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-bromobenzonitrile.

Molecular Properties

Compound Name4-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-bromobenzonitrile
PubChem CID82810191
Molecular FormulaC15H18BrN3
Molecular Weight320.23 g/mol
Exact Mass319.07
IUPAC Name4-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-bromobenzonitrile
SMILESCN(c1ccc(C#N)cc1Br)C1CC2CCC(C1)N2
InChIInChI=1S/C15H18BrN3/c1-19(13-7-11-3-4-12(8-13)18-11)15-5-2-10(9-17)6-14(15)16/h2,5-6,11-13,18H,3-4,7-8H2,1H3
InChIKeyAKYBIEVGLDKOQR-UHFFFAOYSA-N
XLogP3.04
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-bromobenzonitrile 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 4-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-bromobenzonitrile?
The IUPAC name of 4-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-bromobenzonitrile (CID 82810191) is 4-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-bromobenzonitrile.
What is the SMILES notation for 4-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-bromobenzonitrile?
The canonical SMILES for 4-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-bromobenzonitrile is CN(c1ccc(C#N)cc1Br)C1CC2CCC(C1)N2.
What is the InChIKey of 4-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-bromobenzonitrile?
The InChIKey is AKYBIEVGLDKOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3/c1-19(13-7-11-3-4-12(8-13)18-11)15-5-2-10(9-17)6-14(15)16/h2,5-6,11-13,18H,3-4,7-8H2,1H3.
What are the key properties of 4-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-bromobenzonitrile?
4-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-bromobenzonitrile has a molecular weight of 320.23 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-bromobenzonitrile is sourced from PubChem (CID 82810191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).