4-[2-(2-phenylethynyl)anilino]butan-2-one

C18H17NO — CID 86040634

IUPAC4-[2-(2-phenylethynyl)anilino]butan-2-one
SMILESCC(=O)CCNc1ccccc1C#Cc1ccccc1
InChIInChI=1S/C18H17NO/c1-15(20)13-14-19-18-10-6-5-9-17(18)12-11-16-7-3-2-4-8-16/h2-10,19H,13-14H2,1H3
InChIKeyFFTAOTSPEXOAAL-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.48
Rot. Bonds4

About 4-[2-(2-phenylethynyl)anilino]butan-2-one

4-[2-(2-phenylethynyl)anilino]butan-2-one (PubChem CID 86040634) has the molecular formula C18H17NO and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[2-(2-phenylethynyl)anilino]butan-2-one.

Molecular Properties

Compound Name4-[2-(2-phenylethynyl)anilino]butan-2-one
PubChem CID86040634
Molecular FormulaC18H17NO
Molecular Weight263.34 g/mol
Exact Mass263.13
IUPAC Name4-[2-(2-phenylethynyl)anilino]butan-2-one
SMILESCC(=O)CCNc1ccccc1C#Cc1ccccc1
InChIInChI=1S/C18H17NO/c1-15(20)13-14-19-18-10-6-5-9-17(18)12-11-16-7-3-2-4-8-16/h2-10,19H,13-14H2,1H3
InChIKeyFFTAOTSPEXOAAL-UHFFFAOYSA-N
XLogP3.48
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-(2-phenylethynyl)anilino]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-phenylethynyl)anilino]butan-2-one?
The IUPAC name of 4-[2-(2-phenylethynyl)anilino]butan-2-one (CID 86040634) is 4-[2-(2-phenylethynyl)anilino]butan-2-one.
What is the SMILES notation for 4-[2-(2-phenylethynyl)anilino]butan-2-one?
The canonical SMILES for 4-[2-(2-phenylethynyl)anilino]butan-2-one is CC(=O)CCNc1ccccc1C#Cc1ccccc1.
What is the InChIKey of 4-[2-(2-phenylethynyl)anilino]butan-2-one?
The InChIKey is FFTAOTSPEXOAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO/c1-15(20)13-14-19-18-10-6-5-9-17(18)12-11-16-7-3-2-4-8-16/h2-10,19H,13-14H2,1H3.
What are the key properties of 4-[2-(2-phenylethynyl)anilino]butan-2-one?
4-[2-(2-phenylethynyl)anilino]butan-2-one has a molecular weight of 263.34 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-phenylethynyl)anilino]butan-2-one is sourced from PubChem (CID 86040634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).