2-(2-prop-2-enylanilino)propanoic acid

C12H15NO2 — CID 12657922

IUPAC2-(2-prop-2-enylanilino)propanoic acid
SMILESC=CCc1ccccc1NC(C)C(=O)O
InChIInChI=1S/C12H15NO2/c1-3-6-10-7-4-5-8-11(10)13-9(2)12(14)15/h3-5,7-9,13H,1,6H2,2H3,(H,14,15)
InChIKeyBVBFJRGOBVQUQB-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.30
Rot. Bonds5

About 2-(2-prop-2-enylanilino)propanoic acid

2-(2-prop-2-enylanilino)propanoic acid (PubChem CID 12657922) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-(2-prop-2-enylanilino)propanoic acid.

Molecular Properties

Compound Name2-(2-prop-2-enylanilino)propanoic acid
PubChem CID12657922
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name2-(2-prop-2-enylanilino)propanoic acid
SMILESC=CCc1ccccc1NC(C)C(=O)O
InChIInChI=1S/C12H15NO2/c1-3-6-10-7-4-5-8-11(10)13-9(2)12(14)15/h3-5,7-9,13H,1,6H2,2H3,(H,14,15)
InChIKeyBVBFJRGOBVQUQB-UHFFFAOYSA-N
XLogP2.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-prop-2-enylanilino)propanoic acid?
The IUPAC name of 2-(2-prop-2-enylanilino)propanoic acid (CID 12657922) is 2-(2-prop-2-enylanilino)propanoic acid.
What is the SMILES notation for 2-(2-prop-2-enylanilino)propanoic acid?
The canonical SMILES for 2-(2-prop-2-enylanilino)propanoic acid is C=CCc1ccccc1NC(C)C(=O)O.
What is the InChIKey of 2-(2-prop-2-enylanilino)propanoic acid?
The InChIKey is BVBFJRGOBVQUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-3-6-10-7-4-5-8-11(10)13-9(2)12(14)15/h3-5,7-9,13H,1,6H2,2H3,(H,14,15).
What are the key properties of 2-(2-prop-2-enylanilino)propanoic acid?
2-(2-prop-2-enylanilino)propanoic acid has a molecular weight of 205.26 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-prop-2-enylanilino)propanoic acid is sourced from PubChem (CID 12657922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).