2-chloro-4-(N-ethyl-3-phenylanilino)benzonitrile

C21H17ClN2 — CID 148588856

IUPAC2-chloro-4-(N-ethyl-3-phenylanilino)benzonitrile
SMILESCCN(c1cccc(-c2ccccc2)c1)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C21H17ClN2/c1-2-24(20-12-11-18(15-23)21(22)14-20)19-10-6-9-17(13-19)16-7-4-3-5-8-16/h3-14H,2H2,1H3
InChIKeyNAFSZHPMUYQQLR-UHFFFAOYSA-N
MW332.83 g/mol
LogP6.04
Rot. Bonds4

About 2-chloro-4-(N-ethyl-3-phenylanilino)benzonitrile

2-chloro-4-(N-ethyl-3-phenylanilino)benzonitrile (PubChem CID 148588856) has the molecular formula C21H17ClN2 and a molecular weight of 332.83 g/mol. Its IUPAC name is 2-chloro-4-(N-ethyl-3-phenylanilino)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(N-ethyl-3-phenylanilino)benzonitrile
PubChem CID148588856
Molecular FormulaC21H17ClN2
Molecular Weight332.83 g/mol
Exact Mass332.11
IUPAC Name2-chloro-4-(N-ethyl-3-phenylanilino)benzonitrile
SMILESCCN(c1cccc(-c2ccccc2)c1)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C21H17ClN2/c1-2-24(20-12-11-18(15-23)21(22)14-20)19-10-6-9-17(13-19)16-7-4-3-5-8-16/h3-14H,2H2,1H3
InChIKeyNAFSZHPMUYQQLR-UHFFFAOYSA-N
XLogP6.04
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.83
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-chloro-4-(N-ethyl-3-phenylanilino)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-chloro-4-(N-ethyl-3-phenylanilino)benzonitrile?
The IUPAC name of 2-chloro-4-(N-ethyl-3-phenylanilino)benzonitrile (CID 148588856) is 2-chloro-4-(N-ethyl-3-phenylanilino)benzonitrile.
What is the SMILES notation for 2-chloro-4-(N-ethyl-3-phenylanilino)benzonitrile?
The canonical SMILES for 2-chloro-4-(N-ethyl-3-phenylanilino)benzonitrile is CCN(c1cccc(-c2ccccc2)c1)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(N-ethyl-3-phenylanilino)benzonitrile?
The InChIKey is NAFSZHPMUYQQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2/c1-2-24(20-12-11-18(15-23)21(22)14-20)19-10-6-9-17(13-19)16-7-4-3-5-8-16/h3-14H,2H2,1H3.
What are the key properties of 2-chloro-4-(N-ethyl-3-phenylanilino)benzonitrile?
2-chloro-4-(N-ethyl-3-phenylanilino)benzonitrile has a molecular weight of 332.83 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(N-ethyl-3-phenylanilino)benzonitrile is sourced from PubChem (CID 148588856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).