5-chloro-2-[2-methylpropyl(pentan-3-yl)amino]benzonitrile

C16H23ClN2 — CID 79491249

IUPAC5-chloro-2-[2-methylpropyl(pentan-3-yl)amino]benzonitrile
SMILESCCC(CC)N(CC(C)C)c1ccc(Cl)cc1C#N
InChIInChI=1S/C16H23ClN2/c1-5-15(6-2)19(11-12(3)4)16-8-7-14(17)9-13(16)10-18/h7-9,12,15H,5-6,11H2,1-4H3
InChIKeyXIFJKOGYJLDJBU-UHFFFAOYSA-N
MW278.83 g/mol
LogP4.86
Rot. Bonds6

About 5-chloro-2-[2-methylpropyl(pentan-3-yl)amino]benzonitrile

5-chloro-2-[2-methylpropyl(pentan-3-yl)amino]benzonitrile (PubChem CID 79491249) has the molecular formula C16H23ClN2 and a molecular weight of 278.83 g/mol. Its IUPAC name is 5-chloro-2-[2-methylpropyl(pentan-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[2-methylpropyl(pentan-3-yl)amino]benzonitrile
PubChem CID79491249
Molecular FormulaC16H23ClN2
Molecular Weight278.83 g/mol
Exact Mass278.15
IUPAC Name5-chloro-2-[2-methylpropyl(pentan-3-yl)amino]benzonitrile
SMILESCCC(CC)N(CC(C)C)c1ccc(Cl)cc1C#N
InChIInChI=1S/C16H23ClN2/c1-5-15(6-2)19(11-12(3)4)16-8-7-14(17)9-13(16)10-18/h7-9,12,15H,5-6,11H2,1-4H3
InChIKeyXIFJKOGYJLDJBU-UHFFFAOYSA-N
XLogP4.86
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.83
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-chloro-2-[2-methylpropyl(pentan-3-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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-methylpropyl(pentan-3-yl)amino]benzonitrile?
The IUPAC name of 5-chloro-2-[2-methylpropyl(pentan-3-yl)amino]benzonitrile (CID 79491249) is 5-chloro-2-[2-methylpropyl(pentan-3-yl)amino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[2-methylpropyl(pentan-3-yl)amino]benzonitrile?
The canonical SMILES for 5-chloro-2-[2-methylpropyl(pentan-3-yl)amino]benzonitrile is CCC(CC)N(CC(C)C)c1ccc(Cl)cc1C#N.
What is the InChIKey of 5-chloro-2-[2-methylpropyl(pentan-3-yl)amino]benzonitrile?
The InChIKey is XIFJKOGYJLDJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2/c1-5-15(6-2)19(11-12(3)4)16-8-7-14(17)9-13(16)10-18/h7-9,12,15H,5-6,11H2,1-4H3.
What are the key properties of 5-chloro-2-[2-methylpropyl(pentan-3-yl)amino]benzonitrile?
5-chloro-2-[2-methylpropyl(pentan-3-yl)amino]benzonitrile has a molecular weight of 278.83 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-methylpropyl(pentan-3-yl)amino]benzonitrile is sourced from PubChem (CID 79491249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).