2-chloro-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile

C14H13ClN2S — CID 79033362

IUPAC2-chloro-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile
SMILESCN(CCc1cccs1)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H13ClN2S/c1-17(7-6-13-3-2-8-18-13)12-5-4-11(10-16)14(15)9-12/h2-5,8-9H,6-7H2,1H3
InChIKeyJPDHGNPWKOFDCP-UHFFFAOYSA-N
MW276.79 g/mol
LogP3.95
Rot. Bonds4

About 2-chloro-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile

2-chloro-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile (PubChem CID 79033362) has the molecular formula C14H13ClN2S and a molecular weight of 276.79 g/mol. Its IUPAC name is 2-chloro-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile
PubChem CID79033362
Molecular FormulaC14H13ClN2S
Molecular Weight276.79 g/mol
Exact Mass276.05
IUPAC Name2-chloro-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile
SMILESCN(CCc1cccs1)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H13ClN2S/c1-17(7-6-13-3-2-8-18-13)12-5-4-11(10-16)14(15)9-12/h2-5,8-9H,6-7H2,1H3
InChIKeyJPDHGNPWKOFDCP-UHFFFAOYSA-N
XLogP3.95
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-chloro-4-[methyl(2-thiophen-2-ylethyl)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-chloro-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile?
The IUPAC name of 2-chloro-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile (CID 79033362) is 2-chloro-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile is CN(CCc1cccs1)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile?
The InChIKey is JPDHGNPWKOFDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2S/c1-17(7-6-13-3-2-8-18-13)12-5-4-11(10-16)14(15)9-12/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 2-chloro-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile?
2-chloro-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile has a molecular weight of 276.79 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile is sourced from PubChem (CID 79033362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).