3-(2-phenylethynyl)aniline

C14H11N — CID 13431773

IUPAC3-(2-phenylethynyl)aniline
SMILESNc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C14H11N/c15-14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h1-8,11H,15H2
InChIKeyBOKCJGOOHNNDCL-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.67
Rot. Bonds

About 3-(2-phenylethynyl)aniline

3-(2-phenylethynyl)aniline (PubChem CID 13431773) has the molecular formula C14H11N and a molecular weight of 193.25 g/mol. Its IUPAC name is 3-(2-phenylethynyl)aniline.

Molecular Properties

Compound Name3-(2-phenylethynyl)aniline
PubChem CID13431773
Molecular FormulaC14H11N
Molecular Weight193.25 g/mol
Exact Mass193.09
IUPAC Name3-(2-phenylethynyl)aniline
SMILESNc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C14H11N/c15-14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h1-8,11H,15H2
InChIKeyBOKCJGOOHNNDCL-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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Related Compounds

CID 7242
CID 7242
CID 7577
CID 7577
CID 8640
CID 8640
CID 7813
CID 7813
CID 7057
CID 7057
CID 7102
CID 7102
CID 7111
CID 7111
CID 7252
CID 7252
CID 7015
CID 7015
CID 7949
CID 7949
CID 7248
CID 7248
CID 7259
CID 7259

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethynyl)aniline?
The IUPAC name of 3-(2-phenylethynyl)aniline (CID 13431773) is 3-(2-phenylethynyl)aniline.
What is the SMILES notation for 3-(2-phenylethynyl)aniline?
The canonical SMILES for 3-(2-phenylethynyl)aniline is Nc1cccc(C#Cc2ccccc2)c1.
What is the InChIKey of 3-(2-phenylethynyl)aniline?
The InChIKey is BOKCJGOOHNNDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N/c15-14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h1-8,11H,15H2.
What are the key properties of 3-(2-phenylethynyl)aniline?
3-(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 3-(2-phenylethynyl)aniline is sourced from PubChem (CID 13431773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).