4-[2-(2-chlorophenyl)ethynyl]-N,N-dimethylaniline

C16H14ClN — CID 102218944

IUPAC4-[2-(2-chlorophenyl)ethynyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C#Cc2ccccc2Cl)cc1
InChIInChI=1S/C16H14ClN/c1-18(2)15-11-8-13(9-12-15)7-10-14-5-3-4-6-16(14)17/h3-6,8-9,11-12H,1-2H3
InChIKeyINOUEKQTMWVXDO-UHFFFAOYSA-N
MW255.75 g/mol
LogP3.81
Rot. Bonds1

About 4-[2-(2-chlorophenyl)ethynyl]-N,N-dimethylaniline

4-[2-(2-chlorophenyl)ethynyl]-N,N-dimethylaniline (PubChem CID 102218944) has the molecular formula C16H14ClN and a molecular weight of 255.75 g/mol. Its IUPAC name is 4-[2-(2-chlorophenyl)ethynyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-(2-chlorophenyl)ethynyl]-N,N-dimethylaniline
PubChem CID102218944
Molecular FormulaC16H14ClN
Molecular Weight255.75 g/mol
Exact Mass255.08
IUPAC Name4-[2-(2-chlorophenyl)ethynyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C#Cc2ccccc2Cl)cc1
InChIInChI=1S/C16H14ClN/c1-18(2)15-11-8-13(9-12-15)7-10-14-5-3-4-6-16(14)17/h3-6,8-9,11-12H,1-2H3
InChIKeyINOUEKQTMWVXDO-UHFFFAOYSA-N
XLogP3.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chlorophenyl)ethynyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-(2-chlorophenyl)ethynyl]-N,N-dimethylaniline (CID 102218944) is 4-[2-(2-chlorophenyl)ethynyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-(2-chlorophenyl)ethynyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-(2-chlorophenyl)ethynyl]-N,N-dimethylaniline is CN(C)c1ccc(C#Cc2ccccc2Cl)cc1.
What is the InChIKey of 4-[2-(2-chlorophenyl)ethynyl]-N,N-dimethylaniline?
The InChIKey is INOUEKQTMWVXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN/c1-18(2)15-11-8-13(9-12-15)7-10-14-5-3-4-6-16(14)17/h3-6,8-9,11-12H,1-2H3.
What are the key properties of 4-[2-(2-chlorophenyl)ethynyl]-N,N-dimethylaniline?
4-[2-(2-chlorophenyl)ethynyl]-N,N-dimethylaniline has a molecular weight of 255.75 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chlorophenyl)ethynyl]-N,N-dimethylaniline is sourced from PubChem (CID 102218944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).