3-(5-chloro-2-cyano-N-ethylanilino)propanoic acid

C12H13ClN2O2 — CID 55181834

IUPAC3-(5-chloro-2-cyano-N-ethylanilino)propanoic acid
SMILESCCN(CCC(=O)O)c1cc(Cl)ccc1C#N
InChIInChI=1S/C12H13ClN2O2/c1-2-15(6-5-12(16)17)11-7-10(13)4-3-9(11)8-14/h3-4,7H,2,5-6H2,1H3,(H,16,17)
InChIKeyHAWRSBAGRZYMMI-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.51
Rot. Bonds5

About 3-(5-chloro-2-cyano-N-ethylanilino)propanoic acid

3-(5-chloro-2-cyano-N-ethylanilino)propanoic acid (PubChem CID 55181834) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 3-(5-chloro-2-cyano-N-ethylanilino)propanoic acid.

Molecular Properties

Compound Name3-(5-chloro-2-cyano-N-ethylanilino)propanoic acid
PubChem CID55181834
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name3-(5-chloro-2-cyano-N-ethylanilino)propanoic acid
SMILESCCN(CCC(=O)O)c1cc(Cl)ccc1C#N
InChIInChI=1S/C12H13ClN2O2/c1-2-15(6-5-12(16)17)11-7-10(13)4-3-9(11)8-14/h3-4,7H,2,5-6H2,1H3,(H,16,17)
InChIKeyHAWRSBAGRZYMMI-UHFFFAOYSA-N
XLogP2.51
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid
CID 63083281
2-(5-chloro-2-cyano-N-ethylanilino)-N,N-dimethylacetamide
CID 55181966
4-chloro-2-[2-ethoxyethyl(ethyl)amino]benzonitrile
CID 55226350
2-[5-chloro-2-cyano-N-(2-methylpropyl)anilino]acetic acid
CID 55181163
4-chloro-2-(dibutylamino)benzonitrile
CID 63510927
2-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid
CID 63083105
ethyl 2-(5-chloro-2-cyano-N-propylanilino)acetate
CID 63081094
5-chloro-2-[ethyl(propyl)amino]benzonitrile
CID 62494074
4-chloro-2-[2-cyanoethyl(ethyl)amino]benzoic acid
CID 114845031
3-(N-butyl-2,5-dichloroanilino)propanoic acid
CID 82317973
ethyl 2-[5-chloro-2-cyano-N-(2-methoxyethyl)anilino]acetate
CID 63093411
3-(3-cyano-N-ethyl-4-nitroanilino)propanoic acid
CID 115499893

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-cyano-N-ethylanilino)propanoic acid?
The IUPAC name of 3-(5-chloro-2-cyano-N-ethylanilino)propanoic acid (CID 55181834) is 3-(5-chloro-2-cyano-N-ethylanilino)propanoic acid.
What is the SMILES notation for 3-(5-chloro-2-cyano-N-ethylanilino)propanoic acid?
The canonical SMILES for 3-(5-chloro-2-cyano-N-ethylanilino)propanoic acid is CCN(CCC(=O)O)c1cc(Cl)ccc1C#N.
What is the InChIKey of 3-(5-chloro-2-cyano-N-ethylanilino)propanoic acid?
The InChIKey is HAWRSBAGRZYMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-2-15(6-5-12(16)17)11-7-10(13)4-3-9(11)8-14/h3-4,7H,2,5-6H2,1H3,(H,16,17).
What are the key properties of 3-(5-chloro-2-cyano-N-ethylanilino)propanoic acid?
3-(5-chloro-2-cyano-N-ethylanilino)propanoic acid has a molecular weight of 252.70 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-cyano-N-ethylanilino)propanoic acid is sourced from PubChem (CID 55181834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).