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

C13H15ClN2O2 — CID 63083281

IUPAC3-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)c1cc(Cl)ccc1C#N
InChIInChI=1S/C13H15ClN2O2/c1-3-16(8-9(2)13(17)18)12-6-11(14)5-4-10(12)7-15/h4-6,9H,3,8H2,1-2H3,(H,17,18)
InChIKeyRGLGPVXQUWESEH-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.76
Rot. Bonds5

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

3-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid (PubChem CID 63083281) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 3-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid
PubChem CID63083281
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name3-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)c1cc(Cl)ccc1C#N
InChIInChI=1S/C13H15ClN2O2/c1-3-16(8-9(2)13(17)18)12-6-11(14)5-4-10(12)7-15/h4-6,9H,3,8H2,1-2H3,(H,17,18)
InChIKeyRGLGPVXQUWESEH-UHFFFAOYSA-N
XLogP2.76
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-chloro-2-cyano-N-ethylanilino)propanoic acid
CID 55181834
2-[5-chloro-2-cyano-N-(2-methylpropyl)anilino]acetic acid
CID 55181163
3-(5-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
CID 113315920
2-(5-chloro-2-cyano-N-ethylanilino)-N,N-dimethylacetamide
CID 55181966
2-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid
CID 63083105
4-chloro-2-[2-hydroxypropyl(methyl)amino]benzonitrile
CID 63083146
3-(2,5-dichloro-N-propylanilino)-2-methylpropanoic acid
CID 82317877
3-(2-cyano-N-propylanilino)-2-methylpropanoic acid
CID 82317874
4-chloro-2-[2-ethoxyethyl(ethyl)amino]benzonitrile
CID 55226350
4-chloro-2-(dibutylamino)benzonitrile
CID 63510927
4-chloro-2-[methyl(2-methylpropyl)amino]benzonitrile
CID 63094076
4-(5-chloro-2-cyanoanilino)-2-methylbutanoic acid
CID 80540426

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid (CID 63083281) is 3-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid is CCN(CC(C)C(=O)O)c1cc(Cl)ccc1C#N.
What is the InChIKey of 3-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid?
The InChIKey is RGLGPVXQUWESEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-3-16(8-9(2)13(17)18)12-6-11(14)5-4-10(12)7-15/h4-6,9H,3,8H2,1-2H3,(H,17,18).
What are the key properties of 3-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid?
3-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid has a molecular weight of 266.73 g/mol, XLogP of 2.76, 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)-2-methylpropanoic acid is sourced from PubChem (CID 63083281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).