2-(N-ethyl-4-formylanilino)propanoic acid

C12H15NO3 — CID 54172194

IUPAC2-(N-ethyl-4-formylanilino)propanoic acid
SMILESCCN(c1ccc(C=O)cc1)C(C)C(=O)O
InChIInChI=1S/C12H15NO3/c1-3-13(9(2)12(15)16)11-6-4-10(8-14)5-7-11/h4-9H,3H2,1-2H3,(H,15,16)
InChIKeyOVULFGDLPDPLIO-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.80
Rot. Bonds5

About 2-(N-ethyl-4-formylanilino)propanoic acid

2-(N-ethyl-4-formylanilino)propanoic acid (PubChem CID 54172194) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-(N-ethyl-4-formylanilino)propanoic acid.

Molecular Properties

Compound Name2-(N-ethyl-4-formylanilino)propanoic acid
PubChem CID54172194
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2-(N-ethyl-4-formylanilino)propanoic acid
SMILESCCN(c1ccc(C=O)cc1)C(C)C(=O)O
InChIInChI=1S/C12H15NO3/c1-3-13(9(2)12(15)16)11-6-4-10(8-14)5-7-11/h4-9H,3H2,1-2H3,(H,15,16)
InChIKeyOVULFGDLPDPLIO-UHFFFAOYSA-N
XLogP1.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(N-ethyl-4-formylanilino)propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-[1-carboxyethyl(ethyl)amino]benzoic acid
CID 90744202
4-[1-(dimethylamino)propan-2-yl-ethylamino]benzaldehyde
CID 103189615
2-(N-ethyl-4-fluoroanilino)pentan-3-one
CID 64866058
(2R)-2-(3,5-dichloro-N-ethylanilino)propanoic acid
CID 125045090
2-(N-ethyl-3-hydroxyanilino)propanoic acid
CID 107736740
ethyl 2-(4-formyl-N-methylanilino)propanoate
CID 12038866
(2R)-2-(3-chloro-N-ethylanilino)propanoic acid
CID 124583979
(E)-3-[4-[butan-2-yl(ethyl)amino]phenyl]prop-2-enoic acid
CID 43274794
(2R)-2-(4-ethyl-N-propylanilino)propanoic acid
CID 125045091
(2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]propanoic acid
CID 100520412
N-(4-formylphenyl)-N,2-dimethylpropanamide
CID 142058328
4-[ethyl(propan-2-yl)amino]benzoic acid
CID 43265964

Frequently Asked Questions

What is the IUPAC name of 2-(N-ethyl-4-formylanilino)propanoic acid?
The IUPAC name of 2-(N-ethyl-4-formylanilino)propanoic acid (CID 54172194) is 2-(N-ethyl-4-formylanilino)propanoic acid.
What is the SMILES notation for 2-(N-ethyl-4-formylanilino)propanoic acid?
The canonical SMILES for 2-(N-ethyl-4-formylanilino)propanoic acid is CCN(c1ccc(C=O)cc1)C(C)C(=O)O.
What is the InChIKey of 2-(N-ethyl-4-formylanilino)propanoic acid?
The InChIKey is OVULFGDLPDPLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-13(9(2)12(15)16)11-6-4-10(8-14)5-7-11/h4-9H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-(N-ethyl-4-formylanilino)propanoic acid?
2-(N-ethyl-4-formylanilino)propanoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethyl-4-formylanilino)propanoic acid is sourced from PubChem (CID 54172194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).