2-bromo-6-[4-(dimethylamino)piperidin-1-yl]benzonitrile

C14H18BrN3 — CID 86811065

IUPAC2-bromo-6-[4-(dimethylamino)piperidin-1-yl]benzonitrile
SMILESCN(C)C1CCN(c2cccc(Br)c2C#N)CC1
InChIInChI=1S/C14H18BrN3/c1-17(2)11-6-8-18(9-7-11)14-5-3-4-13(15)12(14)10-16/h3-5,11H,6-9H2,1-2H3
InChIKeyJPSDSPZIQROFFI-UHFFFAOYSA-N
MW308.22 g/mol
LogP2.85
Rot. Bonds2

About 2-bromo-6-[4-(dimethylamino)piperidin-1-yl]benzonitrile

2-bromo-6-[4-(dimethylamino)piperidin-1-yl]benzonitrile (PubChem CID 86811065) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 2-bromo-6-[4-(dimethylamino)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-bromo-6-[4-(dimethylamino)piperidin-1-yl]benzonitrile
PubChem CID86811065
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name2-bromo-6-[4-(dimethylamino)piperidin-1-yl]benzonitrile
SMILESCN(C)C1CCN(c2cccc(Br)c2C#N)CC1
InChIInChI=1S/C14H18BrN3/c1-17(2)11-6-8-18(9-7-11)14-5-3-4-13(15)12(14)10-16/h3-5,11H,6-9H2,1-2H3
InChIKeyJPSDSPZIQROFFI-UHFFFAOYSA-N
XLogP2.85
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-bromo-6-[4-(dimethylamino)piperidin-1-yl]benzonitrile 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-bromo-6-[4-(dimethylamino)piperidin-1-yl]benzonitrile?
The IUPAC name of 2-bromo-6-[4-(dimethylamino)piperidin-1-yl]benzonitrile (CID 86811065) is 2-bromo-6-[4-(dimethylamino)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-bromo-6-[4-(dimethylamino)piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-bromo-6-[4-(dimethylamino)piperidin-1-yl]benzonitrile is CN(C)C1CCN(c2cccc(Br)c2C#N)CC1.
What is the InChIKey of 2-bromo-6-[4-(dimethylamino)piperidin-1-yl]benzonitrile?
The InChIKey is JPSDSPZIQROFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-17(2)11-6-8-18(9-7-11)14-5-3-4-13(15)12(14)10-16/h3-5,11H,6-9H2,1-2H3.
What are the key properties of 2-bromo-6-[4-(dimethylamino)piperidin-1-yl]benzonitrile?
2-bromo-6-[4-(dimethylamino)piperidin-1-yl]benzonitrile has a molecular weight of 308.22 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[4-(dimethylamino)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 86811065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).