3-[4-[2-(3-aminophenyl)ethynyl]phenyl]propanoic acid

C17H15NO2 — CID 25150113

IUPAC3-[4-[2-(3-aminophenyl)ethynyl]phenyl]propanoic acid
SMILESNc1cccc(C#Cc2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C17H15NO2/c18-16-3-1-2-15(12-16)9-8-13-4-6-14(7-5-13)10-11-17(19)20/h1-7,12H,10-11,18H2,(H,19,20)
InChIKeyRINWVDIGOJGYFE-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.69
Rot. Bonds3

About 3-[4-[2-(3-aminophenyl)ethynyl]phenyl]propanoic acid

3-[4-[2-(3-aminophenyl)ethynyl]phenyl]propanoic acid (PubChem CID 25150113) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-[4-[2-(3-aminophenyl)ethynyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(3-aminophenyl)ethynyl]phenyl]propanoic acid
PubChem CID25150113
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Name3-[4-[2-(3-aminophenyl)ethynyl]phenyl]propanoic acid
SMILESNc1cccc(C#Cc2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C17H15NO2/c18-16-3-1-2-15(12-16)9-8-13-4-6-14(7-5-13)10-11-17(19)20/h1-7,12H,10-11,18H2,(H,19,20)
InChIKeyRINWVDIGOJGYFE-UHFFFAOYSA-N
XLogP2.69
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-[4-[2-(3-aminophenyl)ethynyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(3-aminophenyl)ethynyl]phenyl]propanoic acid (CID 25150113) is 3-[4-[2-(3-aminophenyl)ethynyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(3-aminophenyl)ethynyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(3-aminophenyl)ethynyl]phenyl]propanoic acid is Nc1cccc(C#Cc2ccc(CCC(=O)O)cc2)c1.
What is the InChIKey of 3-[4-[2-(3-aminophenyl)ethynyl]phenyl]propanoic acid?
The InChIKey is RINWVDIGOJGYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c18-16-3-1-2-15(12-16)9-8-13-4-6-14(7-5-13)10-11-17(19)20/h1-7,12H,10-11,18H2,(H,19,20).
What are the key properties of 3-[4-[2-(3-aminophenyl)ethynyl]phenyl]propanoic acid?
3-[4-[2-(3-aminophenyl)ethynyl]phenyl]propanoic acid has a molecular weight of 265.31 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3-aminophenyl)ethynyl]phenyl]propanoic acid is sourced from PubChem (CID 25150113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).