2-[5-chloro-2-cyano-N-(2-methylpropyl)anilino]acetic acid

C13H15ClN2O2 — CID 55181163

IUPAC2-[5-chloro-2-cyano-N-(2-methylpropyl)anilino]acetic acid
SMILESCC(C)CN(CC(=O)O)c1cc(Cl)ccc1C#N
InChIInChI=1S/C13H15ClN2O2/c1-9(2)7-16(8-13(17)18)12-5-11(14)4-3-10(12)6-15/h3-5,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyDHHGTXGIHPHENU-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.76
Rot. Bonds5

About 2-[5-chloro-2-cyano-N-(2-methylpropyl)anilino]acetic acid

2-[5-chloro-2-cyano-N-(2-methylpropyl)anilino]acetic acid (PubChem CID 55181163) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 2-[5-chloro-2-cyano-N-(2-methylpropyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-cyano-N-(2-methylpropyl)anilino]acetic acid
PubChem CID55181163
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name2-[5-chloro-2-cyano-N-(2-methylpropyl)anilino]acetic acid
SMILESCC(C)CN(CC(=O)O)c1cc(Cl)ccc1C#N
InChIInChI=1S/C13H15ClN2O2/c1-9(2)7-16(8-13(17)18)12-5-11(14)4-3-10(12)6-15/h3-5,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyDHHGTXGIHPHENU-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

Analyze 2-[5-chloro-2-cyano-N-(2-methylpropyl)anilino]acetic 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

3-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid
CID 63083281
4-chloro-2-[methyl(2-methylpropyl)amino]benzonitrile
CID 63094076
3-(5-chloro-2-cyano-N-ethylanilino)propanoic acid
CID 55181834
2-(5-chloro-2-cyano-N-ethylanilino)-N,N-dimethylacetamide
CID 55181966
4-chloro-2-[2-hydroxypropyl(methyl)amino]benzonitrile
CID 63083146
2-(N-butan-2-yl-4-chloro-2-cyanoanilino)acetic acid
CID 62493291
2-[4-chloro-2-cyano-N-(2,2,2-trifluoroethyl)anilino]acetic acid
CID 79258655
2-[3-cyano-N-(2-methylpropyl)-4-nitroanilino]acetic acid
CID 115499914
ethyl 2-(5-chloro-2-cyano-N-propylanilino)acetate
CID 63081094
2-[bis(2-methylpropyl)amino]-4-bromobenzonitrile
CID 114901512
3-[5-chloro-2-methyl-N-(2-methylpropyl)anilino]propanoic acid
CID 82319242
2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-5-chlorobenzoic acid
CID 55009627

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-cyano-N-(2-methylpropyl)anilino]acetic acid?
The IUPAC name of 2-[5-chloro-2-cyano-N-(2-methylpropyl)anilino]acetic acid (CID 55181163) is 2-[5-chloro-2-cyano-N-(2-methylpropyl)anilino]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-cyano-N-(2-methylpropyl)anilino]acetic acid?
The canonical SMILES for 2-[5-chloro-2-cyano-N-(2-methylpropyl)anilino]acetic acid is CC(C)CN(CC(=O)O)c1cc(Cl)ccc1C#N.
What is the InChIKey of 2-[5-chloro-2-cyano-N-(2-methylpropyl)anilino]acetic acid?
The InChIKey is DHHGTXGIHPHENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-9(2)7-16(8-13(17)18)12-5-11(14)4-3-10(12)6-15/h3-5,9H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[5-chloro-2-cyano-N-(2-methylpropyl)anilino]acetic acid?
2-[5-chloro-2-cyano-N-(2-methylpropyl)anilino]acetic 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 2-[5-chloro-2-cyano-N-(2-methylpropyl)anilino]acetic acid is sourced from PubChem (CID 55181163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).