3-bromo-5-[(2,6-dimethylpiperidin-1-yl)amino]benzonitrile

C14H18BrN3 — CID 102817109

IUPAC3-bromo-5-[(2,6-dimethylpiperidin-1-yl)amino]benzonitrile
SMILESCC1CCCC(C)N1Nc1cc(Br)cc(C#N)c1
InChIInChI=1S/C14H18BrN3/c1-10-4-3-5-11(2)18(10)17-14-7-12(9-16)6-13(15)8-14/h6-8,10-11,17H,3-5H2,1-2H3
InChIKeyQVGMSXDWGRCKTE-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.91
Rot. Bonds2

About 3-bromo-5-[(2,6-dimethylpiperidin-1-yl)amino]benzonitrile

3-bromo-5-[(2,6-dimethylpiperidin-1-yl)amino]benzonitrile (PubChem CID 102817109) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 3-bromo-5-[(2,6-dimethylpiperidin-1-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[(2,6-dimethylpiperidin-1-yl)amino]benzonitrile
PubChem CID102817109
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name3-bromo-5-[(2,6-dimethylpiperidin-1-yl)amino]benzonitrile
SMILESCC1CCCC(C)N1Nc1cc(Br)cc(C#N)c1
InChIInChI=1S/C14H18BrN3/c1-10-4-3-5-11(2)18(10)17-14-7-12(9-16)6-13(15)8-14/h6-8,10-11,17H,3-5H2,1-2H3
InChIKeyQVGMSXDWGRCKTE-UHFFFAOYSA-N
XLogP3.91
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-bromo-5-[(2,6-dimethylpiperidin-1-yl)amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-5-[(2-methylcyclopentyl)methylamino]benzonitrile
CID 107418671
3-bromo-5-(morpholin-4-ylamino)benzonitrile
CID 102817115
3-bromo-5-(2-methylazepan-1-yl)benzonitrile
CID 102816533
3-bromo-5-[(2,2-dimethylcyclopentyl)amino]benzonitrile
CID 102816831
3-bromo-5-(cyclohexylmethylamino)benzonitrile
CID 102815338
3-bromo-5-[(1-ethylpiperidin-4-yl)amino]benzonitrile
CID 102822285
3-bromo-5-[(1-methylcyclobutyl)amino]benzonitrile
CID 102817388
3-bromo-5-(2-cyclopentylethylamino)benzonitrile
CID 102815486
2-[2-amino-5-[(2,6-dimethylpiperidin-1-yl)amino]phenyl]acetonitrile
CID 102624597
3-bromo-5-[(3,3-dimethylcyclohexyl)amino]benzonitrile
CID 102816981
3-bromo-5-[(1-methylcyclohexyl)methylamino]benzonitrile
CID 114094933
3-[(4-aminocyclohexyl)amino]-5-bromobenzonitrile
CID 102819135

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(2,6-dimethylpiperidin-1-yl)amino]benzonitrile?
The IUPAC name of 3-bromo-5-[(2,6-dimethylpiperidin-1-yl)amino]benzonitrile (CID 102817109) is 3-bromo-5-[(2,6-dimethylpiperidin-1-yl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-5-[(2,6-dimethylpiperidin-1-yl)amino]benzonitrile?
The canonical SMILES for 3-bromo-5-[(2,6-dimethylpiperidin-1-yl)amino]benzonitrile is CC1CCCC(C)N1Nc1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-bromo-5-[(2,6-dimethylpiperidin-1-yl)amino]benzonitrile?
The InChIKey is QVGMSXDWGRCKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-10-4-3-5-11(2)18(10)17-14-7-12(9-16)6-13(15)8-14/h6-8,10-11,17H,3-5H2,1-2H3.
What are the key properties of 3-bromo-5-[(2,6-dimethylpiperidin-1-yl)amino]benzonitrile?
3-bromo-5-[(2,6-dimethylpiperidin-1-yl)amino]benzonitrile has a molecular weight of 308.22 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(2,6-dimethylpiperidin-1-yl)amino]benzonitrile is sourced from PubChem (CID 102817109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).