4-(2-phenylethynyl)aniline

C14H11N — CID 4617269

IUPAC4-(2-phenylethynyl)aniline
SMILESNc1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C14H11N/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H,15H2
InChIKeyODFQRHOQXHVJTQ-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.67
Rot. Bonds

About 4-(2-phenylethynyl)aniline

4-(2-phenylethynyl)aniline (PubChem CID 4617269) has the molecular formula C14H11N and a molecular weight of 193.25 g/mol. Its IUPAC name is 4-(2-phenylethynyl)aniline.

Molecular Properties

Compound Name4-(2-phenylethynyl)aniline
PubChem CID4617269
Molecular FormulaC14H11N
Molecular Weight193.25 g/mol
Exact Mass193.09
IUPAC Name4-(2-phenylethynyl)aniline
SMILESNc1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C14H11N/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H,15H2
InChIKeyODFQRHOQXHVJTQ-UHFFFAOYSA-N
XLogP2.67
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.67
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-phenylethynyl)aniline?
The IUPAC name of 4-(2-phenylethynyl)aniline (CID 4617269) is 4-(2-phenylethynyl)aniline.
What is the SMILES notation for 4-(2-phenylethynyl)aniline?
The canonical SMILES for 4-(2-phenylethynyl)aniline is Nc1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of 4-(2-phenylethynyl)aniline?
The InChIKey is ODFQRHOQXHVJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H,15H2.
What are the key properties of 4-(2-phenylethynyl)aniline?
4-(2-phenylethynyl)aniline has a molecular weight of 193.25 g/mol, XLogP of 2.67, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethynyl)aniline is sourced from PubChem (CID 4617269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).