2-(4-methoxyphenyl)-3-(2-phenylethynyl)aniline

C21H17NO — CID 141396023

IUPAC2-(4-methoxyphenyl)-3-(2-phenylethynyl)aniline
SMILESCOc1ccc(-c2c(N)cccc2C#Cc2ccccc2)cc1
InChIInChI=1S/C21H17NO/c1-23-19-14-12-18(13-15-19)21-17(8-5-9-20(21)22)11-10-16-6-3-2-4-7-16/h2-9,12-15H,22H2,1H3
InChIKeyQPEHWBAFJFNXSG-UHFFFAOYSA-N
MW299.37 g/mol
LogP4.34
Rot. Bonds2

About 2-(4-methoxyphenyl)-3-(2-phenylethynyl)aniline

2-(4-methoxyphenyl)-3-(2-phenylethynyl)aniline (PubChem CID 141396023) has the molecular formula C21H17NO and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-(2-phenylethynyl)aniline.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-(2-phenylethynyl)aniline
PubChem CID141396023
Molecular FormulaC21H17NO
Molecular Weight299.37 g/mol
Exact Mass299.13
IUPAC Name2-(4-methoxyphenyl)-3-(2-phenylethynyl)aniline
SMILESCOc1ccc(-c2c(N)cccc2C#Cc2ccccc2)cc1
InChIInChI=1S/C21H17NO/c1-23-19-14-12-18(13-15-19)21-17(8-5-9-20(21)22)11-10-16-6-3-2-4-7-16/h2-9,12-15H,22H2,1H3
InChIKeyQPEHWBAFJFNXSG-UHFFFAOYSA-N
XLogP4.34
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-methoxyphenyl)-3-(2-phenylethynyl)aniline 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 2-(4-methoxyphenyl)-3-(2-phenylethynyl)aniline?
The IUPAC name of 2-(4-methoxyphenyl)-3-(2-phenylethynyl)aniline (CID 141396023) is 2-(4-methoxyphenyl)-3-(2-phenylethynyl)aniline.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-(2-phenylethynyl)aniline?
The canonical SMILES for 2-(4-methoxyphenyl)-3-(2-phenylethynyl)aniline is COc1ccc(-c2c(N)cccc2C#Cc2ccccc2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-(2-phenylethynyl)aniline?
The InChIKey is QPEHWBAFJFNXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO/c1-23-19-14-12-18(13-15-19)21-17(8-5-9-20(21)22)11-10-16-6-3-2-4-7-16/h2-9,12-15H,22H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-3-(2-phenylethynyl)aniline?
2-(4-methoxyphenyl)-3-(2-phenylethynyl)aniline has a molecular weight of 299.37 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-(2-phenylethynyl)aniline is sourced from PubChem (CID 141396023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).