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

C13H15ClN2O2 — CID 63083105

IUPAC2-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid
SMILESCCN(c1cc(Cl)ccc1C#N)C(C)(C)C(=O)O
InChIInChI=1S/C13H15ClN2O2/c1-4-16(13(2,3)12(17)18)11-7-10(14)6-5-9(11)8-15/h5-7H,4H2,1-3H3,(H,17,18)
InChIKeyBNXHBLDVSOJZMI-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.90
Rot. Bonds4

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

2-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid (PubChem CID 63083105) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 2-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid
PubChem CID63083105
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name2-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid
SMILESCCN(c1cc(Cl)ccc1C#N)C(C)(C)C(=O)O
InChIInChI=1S/C13H15ClN2O2/c1-4-16(13(2,3)12(17)18)11-7-10(14)6-5-9(11)8-15/h5-7H,4H2,1-3H3,(H,17,18)
InChIKeyBNXHBLDVSOJZMI-UHFFFAOYSA-N
XLogP2.90
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic 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

2-(2-cyano-N-ethyl-4-methylanilino)-2-methylpropanoic acid
CID 107926645
2-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
CID 62819612
3-(5-chloro-2-cyano-N-ethylanilino)propanoic acid
CID 55181834
2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 62819452
3-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid
CID 63083281
2-[(3-cyano-6-methyl-2-pyridinyl)-ethylamino]-2-methylpropanoic acid
CID 62819268
2-(5-chloro-2-cyano-N-ethylanilino)-N,N-dimethylacetamide
CID 55181966
4-(5-chloro-2-cyano-N-methylanilino)benzoic acid
CID 104698419
4-chloro-2-(dibutylamino)benzonitrile
CID 63510927
2-[5-chloro-2-cyano-N-(2-methylpropyl)anilino]acetic acid
CID 55181163
ethyl 2-(5-chloro-2-cyano-N-propylanilino)acetate
CID 63081094
4-chloro-2-[2-hydroxypropyl(methyl)amino]benzonitrile
CID 63083146

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid?
The IUPAC name of 2-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid (CID 63083105) is 2-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 2-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid?
The canonical SMILES for 2-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid is CCN(c1cc(Cl)ccc1C#N)C(C)(C)C(=O)O.
What is the InChIKey of 2-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid?
The InChIKey is BNXHBLDVSOJZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-4-16(13(2,3)12(17)18)11-7-10(14)6-5-9(11)8-15/h5-7H,4H2,1-3H3,(H,17,18).
What are the key properties of 2-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid?
2-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid has a molecular weight of 266.73 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 63083105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).