2-(N-butan-2-yl-4-chloro-2-cyanoanilino)acetic acid

C13H15ClN2O2 — CID 62493291

IUPAC2-(N-butan-2-yl-4-chloro-2-cyanoanilino)acetic acid
SMILESCCC(C)N(CC(=O)O)c1ccc(Cl)cc1C#N
InChIInChI=1S/C13H15ClN2O2/c1-3-9(2)16(8-13(17)18)12-5-4-11(14)6-10(12)7-15/h4-6,9H,3,8H2,1-2H3,(H,17,18)
InChIKeySGNNIHRIVIORCO-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.90
Rot. Bonds5

About 2-(N-butan-2-yl-4-chloro-2-cyanoanilino)acetic acid

2-(N-butan-2-yl-4-chloro-2-cyanoanilino)acetic acid (PubChem CID 62493291) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 2-(N-butan-2-yl-4-chloro-2-cyanoanilino)acetic acid.

Molecular Properties

Compound Name2-(N-butan-2-yl-4-chloro-2-cyanoanilino)acetic acid
PubChem CID62493291
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name2-(N-butan-2-yl-4-chloro-2-cyanoanilino)acetic acid
SMILESCCC(C)N(CC(=O)O)c1ccc(Cl)cc1C#N
InChIInChI=1S/C13H15ClN2O2/c1-3-9(2)16(8-13(17)18)12-5-4-11(14)6-10(12)7-15/h4-6,9H,3,8H2,1-2H3,(H,17,18)
InChIKeySGNNIHRIVIORCO-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[butan-2-yl(butyl)amino]-5-chlorobenzonitrile
CID 63511484
2-(N-butan-2-yl-4-cyano-2-methylanilino)acetic acid
CID 54934226
2-(N-butan-2-yl-2-cyano-5-methoxyanilino)acetic acid
CID 81299462
5-chloro-2-[2-methylpropyl(pentan-3-yl)amino]benzonitrile
CID 79491249
2-[5-chloro-2-cyano-N-(2-methylpropyl)anilino]acetic acid
CID 55181163
2-[4-chloro-2-cyano-N-(2,2,2-trifluoroethyl)anilino]acetic acid
CID 79258655
2-[butan-2-yl-(7-chloroquinolin-4-yl)amino]acetic acid
CID 60840202
2-(N-butan-2-yl-2-cyano-6-methylanilino)acetic acid
CID 107106043
2-(N-butan-2-yl-4-carbamoyl-2-fluoroanilino)acetic acid
CID 54926073
2-(3-bromo-N-butan-2-yl-2-cyanoanilino)acetic acid
CID 114880071
3-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid
CID 63083281
3-(2-cyano-N-ethyl-4-fluoroanilino)butanoic acid
CID 63672917

Frequently Asked Questions

What is the IUPAC name of 2-(N-butan-2-yl-4-chloro-2-cyanoanilino)acetic acid?
The IUPAC name of 2-(N-butan-2-yl-4-chloro-2-cyanoanilino)acetic acid (CID 62493291) is 2-(N-butan-2-yl-4-chloro-2-cyanoanilino)acetic acid.
What is the SMILES notation for 2-(N-butan-2-yl-4-chloro-2-cyanoanilino)acetic acid?
The canonical SMILES for 2-(N-butan-2-yl-4-chloro-2-cyanoanilino)acetic acid is CCC(C)N(CC(=O)O)c1ccc(Cl)cc1C#N.
What is the InChIKey of 2-(N-butan-2-yl-4-chloro-2-cyanoanilino)acetic acid?
The InChIKey is SGNNIHRIVIORCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-3-9(2)16(8-13(17)18)12-5-4-11(14)6-10(12)7-15/h4-6,9H,3,8H2,1-2H3,(H,17,18).
What are the key properties of 2-(N-butan-2-yl-4-chloro-2-cyanoanilino)acetic acid?
2-(N-butan-2-yl-4-chloro-2-cyanoanilino)acetic acid has a molecular weight of 266.73 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-butan-2-yl-4-chloro-2-cyanoanilino)acetic acid is sourced from PubChem (CID 62493291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).