4-(N-ethyl-4-formylanilino)butanoic acid

C13H17NO3 — CID 22561269

IUPAC4-(N-ethyl-4-formylanilino)butanoic acid
SMILESCCN(CCCC(=O)O)c1ccc(C=O)cc1
InChIInChI=1S/C13H17NO3/c1-2-14(9-3-4-13(16)17)12-7-5-11(10-15)6-8-12/h5-8,10H,2-4,9H2,1H3,(H,16,17)
InChIKeyGYRBBVBMQMFESA-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.19
Rot. Bonds7

About 4-(N-ethyl-4-formylanilino)butanoic acid

4-(N-ethyl-4-formylanilino)butanoic acid (PubChem CID 22561269) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 4-(N-ethyl-4-formylanilino)butanoic acid.

Molecular Properties

Compound Name4-(N-ethyl-4-formylanilino)butanoic acid
PubChem CID22561269
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name4-(N-ethyl-4-formylanilino)butanoic acid
SMILESCCN(CCCC(=O)O)c1ccc(C=O)cc1
InChIInChI=1S/C13H17NO3/c1-2-14(9-3-4-13(16)17)12-7-5-11(10-15)6-8-12/h5-8,10H,2-4,9H2,1H3,(H,16,17)
InChIKeyGYRBBVBMQMFESA-UHFFFAOYSA-N
XLogP2.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(N-ethylanilino)butanoic acid
CID 11390560
4-[ethyl(4-hydroxybutyl)amino]benzaldehyde
CID 164863201
4-(dibutylamino)benzaldehyde
CID 605391
4-(N-ethyl-3-hydroxyanilino)butanoic acid
CID 103275044
4-(3-chloro-N-ethyl-4-methoxyanilino)butanoic acid
CID 100521803
6-(N-ethylanilino)hexan-3-one
CID 106801166
3-[4-(diethylamino)-N-propylanilino]propanoic acid
CID 82317732
4-(dibutylamino)benzaldehyde;N,N-dibutyl-4-ethenylaniline
CID 158914965
4-[4-butyl-N-(2-carboxyethyl)anilino]butanoic acid
CID 95532684
3-[4-(diethylamino)-N-prop-2-enylanilino]propanoic acid
CID 82317527
hexanoic acid;4-propylbenzaldehyde
CID 175009771
4-(diethylamino)benzaldehyde;phenylsulfanylbenzene
CID 172832620

Frequently Asked Questions

What is the IUPAC name of 4-(N-ethyl-4-formylanilino)butanoic acid?
The IUPAC name of 4-(N-ethyl-4-formylanilino)butanoic acid (CID 22561269) is 4-(N-ethyl-4-formylanilino)butanoic acid.
What is the SMILES notation for 4-(N-ethyl-4-formylanilino)butanoic acid?
The canonical SMILES for 4-(N-ethyl-4-formylanilino)butanoic acid is CCN(CCCC(=O)O)c1ccc(C=O)cc1.
What is the InChIKey of 4-(N-ethyl-4-formylanilino)butanoic acid?
The InChIKey is GYRBBVBMQMFESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-14(9-3-4-13(16)17)12-7-5-11(10-15)6-8-12/h5-8,10H,2-4,9H2,1H3,(H,16,17).
What are the key properties of 4-(N-ethyl-4-formylanilino)butanoic acid?
4-(N-ethyl-4-formylanilino)butanoic acid has a molecular weight of 235.28 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-ethyl-4-formylanilino)butanoic acid is sourced from PubChem (CID 22561269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).