2-(3-chloro-4-cyanoanilino)-3-methylbutanoic acid

C12H13ClN2O2 — CID 55154116

IUPAC2-(3-chloro-4-cyanoanilino)-3-methylbutanoic acid
SMILESCC(C)C(Nc1ccc(C#N)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H13ClN2O2/c1-7(2)11(12(16)17)15-9-4-3-8(6-14)10(13)5-9/h3-5,7,11,15H,1-2H3,(H,16,17)
InChIKeyGVAQHXNKGBAPGR-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.73
Rot. Bonds4

About 2-(3-chloro-4-cyanoanilino)-3-methylbutanoic acid

2-(3-chloro-4-cyanoanilino)-3-methylbutanoic acid (PubChem CID 55154116) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 2-(3-chloro-4-cyanoanilino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(3-chloro-4-cyanoanilino)-3-methylbutanoic acid
PubChem CID55154116
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name2-(3-chloro-4-cyanoanilino)-3-methylbutanoic acid
SMILESCC(C)C(Nc1ccc(C#N)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H13ClN2O2/c1-7(2)11(12(16)17)15-9-4-3-8(6-14)10(13)5-9/h3-5,7,11,15H,1-2H3,(H,16,17)
InChIKeyGVAQHXNKGBAPGR-UHFFFAOYSA-N
XLogP2.73
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-{[2-Chloro-4-(trifluoromethyl)phenyl]amino}-3-methylbutanoic acid
CID 3947643
L-Valine, N-[2-chloro-4-(trifluoromethyl)phenyl]-
CID 156536
(R)-2-((2-Chloro-4-(trifluoromethyl)phenyl)amino)-3-methylbutanoic acid
CID 2316094
[(3-Chloro-4-cyanophenyl)carbamoyl]formic acid
CID 43444982
N-(p-chlorophenyl)valine
CID 13796078
2-(2-Chloro-4-(difluoromethyl)anilino)-3-methylbutanoic acid
CID 129850374
3-[N-(3-chloro-4-methylphenyl)carbamoyl]-2-(cyclohexylamino)propanoic acid
CID 3373129
4-((3-Chloro-2-methylphenyl)amino)-2-((2-ethylhexyl)amino)-4-oxobutanoic acid
CID 18581046
2-Chloro-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile
CID 65313974
2-Chloro-4-[(1-hydroxycyclobutyl)methylamino]benzonitrile
CID 71983721
1-[[1-(3-Chloro-4-methylphenyl)piperidin-4-yl]amino]cyclopentane-1-carboxylic acid
CID 132413788
N-(3-chloro-4-cyanophenyl)-N-(2,2,2-trifluoroethyl)glycine
CID 11300833

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-cyanoanilino)-3-methylbutanoic acid?
The IUPAC name of 2-(3-chloro-4-cyanoanilino)-3-methylbutanoic acid (CID 55154116) is 2-(3-chloro-4-cyanoanilino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(3-chloro-4-cyanoanilino)-3-methylbutanoic acid?
The canonical SMILES for 2-(3-chloro-4-cyanoanilino)-3-methylbutanoic acid is CC(C)C(Nc1ccc(C#N)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-(3-chloro-4-cyanoanilino)-3-methylbutanoic acid?
The InChIKey is GVAQHXNKGBAPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-7(2)11(12(16)17)15-9-4-3-8(6-14)10(13)5-9/h3-5,7,11,15H,1-2H3,(H,16,17).
What are the key properties of 2-(3-chloro-4-cyanoanilino)-3-methylbutanoic acid?
2-(3-chloro-4-cyanoanilino)-3-methylbutanoic acid has a molecular weight of 252.70 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-cyanoanilino)-3-methylbutanoic acid is sourced from PubChem (CID 55154116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).