2-bromo-6-[2-cyanopropyl(ethyl)amino]benzonitrile

C13H14BrN3 — CID 114880375

IUPAC2-bromo-6-[2-cyanopropyl(ethyl)amino]benzonitrile
SMILESCCN(CC(C)C#N)c1cccc(Br)c1C#N
InChIInChI=1S/C13H14BrN3/c1-3-17(9-10(2)7-15)13-6-4-5-12(14)11(13)8-16/h4-6,10H,3,9H2,1-2H3
InChIKeyNAUKGXXKCKVNLP-UHFFFAOYSA-N
MW292.18 g/mol
LogP3.31
Rot. Bonds4

About 2-bromo-6-[2-cyanopropyl(ethyl)amino]benzonitrile

2-bromo-6-[2-cyanopropyl(ethyl)amino]benzonitrile (PubChem CID 114880375) has the molecular formula C13H14BrN3 and a molecular weight of 292.18 g/mol. Its IUPAC name is 2-bromo-6-[2-cyanopropyl(ethyl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-6-[2-cyanopropyl(ethyl)amino]benzonitrile
PubChem CID114880375
Molecular FormulaC13H14BrN3
Molecular Weight292.18 g/mol
Exact Mass291.04
IUPAC Name2-bromo-6-[2-cyanopropyl(ethyl)amino]benzonitrile
SMILESCCN(CC(C)C#N)c1cccc(Br)c1C#N
InChIInChI=1S/C13H14BrN3/c1-3-17(9-10(2)7-15)13-6-4-5-12(14)11(13)8-16/h4-6,10H,3,9H2,1-2H3
InChIKeyNAUKGXXKCKVNLP-UHFFFAOYSA-N
XLogP3.31
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-bromo-6-[2-cyanopropyl(ethyl)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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[2-cyanopropyl(ethyl)amino]benzonitrile?
The IUPAC name of 2-bromo-6-[2-cyanopropyl(ethyl)amino]benzonitrile (CID 114880375) is 2-bromo-6-[2-cyanopropyl(ethyl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-6-[2-cyanopropyl(ethyl)amino]benzonitrile?
The canonical SMILES for 2-bromo-6-[2-cyanopropyl(ethyl)amino]benzonitrile is CCN(CC(C)C#N)c1cccc(Br)c1C#N.
What is the InChIKey of 2-bromo-6-[2-cyanopropyl(ethyl)amino]benzonitrile?
The InChIKey is NAUKGXXKCKVNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3/c1-3-17(9-10(2)7-15)13-6-4-5-12(14)11(13)8-16/h4-6,10H,3,9H2,1-2H3.
What are the key properties of 2-bromo-6-[2-cyanopropyl(ethyl)amino]benzonitrile?
2-bromo-6-[2-cyanopropyl(ethyl)amino]benzonitrile has a molecular weight of 292.18 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[2-cyanopropyl(ethyl)amino]benzonitrile is sourced from PubChem (CID 114880375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).