2-(2-phenylethynyl)aniline

C14H11N — CID 1211370

IUPAC2-(2-phenylethynyl)aniline
SMILESNc1ccccc1C#Cc1ccccc1
InChIInChI=1S/C14H11N/c15-14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H,15H2
InChIKeyBZDTZZOSIAUOBS-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.67
Rot. Bonds

About 2-(2-phenylethynyl)aniline

2-(2-phenylethynyl)aniline (PubChem CID 1211370) has the molecular formula C14H11N and a molecular weight of 193.25 g/mol. Its IUPAC name is 2-(2-phenylethynyl)aniline.

Molecular Properties

Compound Name2-(2-phenylethynyl)aniline
PubChem CID1211370
Molecular FormulaC14H11N
Molecular Weight193.25 g/mol
Exact Mass193.09
IUPAC Name2-(2-phenylethynyl)aniline
SMILESNc1ccccc1C#Cc1ccccc1
InChIInChI=1S/C14H11N/c15-14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H,15H2
InChIKeyBZDTZZOSIAUOBS-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 2-(2-phenylethynyl)aniline?
The IUPAC name of 2-(2-phenylethynyl)aniline (CID 1211370) is 2-(2-phenylethynyl)aniline.
What is the SMILES notation for 2-(2-phenylethynyl)aniline?
The canonical SMILES for 2-(2-phenylethynyl)aniline is Nc1ccccc1C#Cc1ccccc1.
What is the InChIKey of 2-(2-phenylethynyl)aniline?
The InChIKey is BZDTZZOSIAUOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N/c15-14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H,15H2.
What are the key properties of 2-(2-phenylethynyl)aniline?
2-(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 2-(2-phenylethynyl)aniline is sourced from PubChem (CID 1211370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).