4-[2-(4-chlorophenyl)ethynyl]aniline

C14H10ClN — CID 10609365

IUPAC4-[2-(4-chlorophenyl)ethynyl]aniline
SMILESNc1ccc(C#Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H10ClN/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10H,16H2
InChIKeyFWJQMJIWZROBAB-UHFFFAOYSA-N
MW227.69 g/mol
LogP3.32
Rot. Bonds

About 4-[2-(4-chlorophenyl)ethynyl]aniline

4-[2-(4-chlorophenyl)ethynyl]aniline (PubChem CID 10609365) has the molecular formula C14H10ClN and a molecular weight of 227.69 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)ethynyl]aniline.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)ethynyl]aniline
PubChem CID10609365
Molecular FormulaC14H10ClN
Molecular Weight227.69 g/mol
Exact Mass227.05
IUPAC Name4-[2-(4-chlorophenyl)ethynyl]aniline
SMILESNc1ccc(C#Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H10ClN/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10H,16H2
InChIKeyFWJQMJIWZROBAB-UHFFFAOYSA-N
XLogP3.32
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)ethynyl]aniline?
The IUPAC name of 4-[2-(4-chlorophenyl)ethynyl]aniline (CID 10609365) is 4-[2-(4-chlorophenyl)ethynyl]aniline.
What is the SMILES notation for 4-[2-(4-chlorophenyl)ethynyl]aniline?
The canonical SMILES for 4-[2-(4-chlorophenyl)ethynyl]aniline is Nc1ccc(C#Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)ethynyl]aniline?
The InChIKey is FWJQMJIWZROBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10H,16H2.
What are the key properties of 4-[2-(4-chlorophenyl)ethynyl]aniline?
4-[2-(4-chlorophenyl)ethynyl]aniline has a molecular weight of 227.69 g/mol, XLogP of 3.32, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)ethynyl]aniline is sourced from PubChem (CID 10609365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).