2-(N-tert-butyl-3-chloro-2-cyanoanilino)acetic acid

C13H15ClN2O2 — CID 79269086

IUPAC2-(N-tert-butyl-3-chloro-2-cyanoanilino)acetic acid
SMILESCC(C)(C)N(CC(=O)O)c1cccc(Cl)c1C#N
InChIInChI=1S/C13H15ClN2O2/c1-13(2,3)16(8-12(17)18)11-6-4-5-10(14)9(11)7-15/h4-6H,8H2,1-3H3,(H,17,18)
InChIKeyZHQIEISQAKIOOG-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.90
Rot. Bonds3

About 2-(N-tert-butyl-3-chloro-2-cyanoanilino)acetic acid

2-(N-tert-butyl-3-chloro-2-cyanoanilino)acetic acid (PubChem CID 79269086) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 2-(N-tert-butyl-3-chloro-2-cyanoanilino)acetic acid.

Molecular Properties

Compound Name2-(N-tert-butyl-3-chloro-2-cyanoanilino)acetic acid
PubChem CID79269086
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name2-(N-tert-butyl-3-chloro-2-cyanoanilino)acetic acid
SMILESCC(C)(C)N(CC(=O)O)c1cccc(Cl)c1C#N
InChIInChI=1S/C13H15ClN2O2/c1-13(2,3)16(8-12(17)18)11-6-4-5-10(14)9(11)7-15/h4-6H,8H2,1-3H3,(H,17,18)
InChIKeyZHQIEISQAKIOOG-UHFFFAOYSA-N
XLogP2.90
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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-(N-tert-butyl-3-chloro-2-cyanoanilino)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

2-(3-chloro-2-cyano-N-prop-2-enylanilino)acetic acid
CID 79265430
2-(3-chloro-2-cyano-N-ethylanilino)acetamide
CID 103102393
ethyl 2-(3-chloro-2-cyano-N-methylanilino)acetate
CID 62496387
2-[(3-amino-2,2-dimethylpropyl)-methylamino]-6-chlorobenzonitrile
CID 79652568
2-(3-chloro-2-cyano-N-methylanilino)-N,N-diethylacetamide
CID 60678246
2-(3-chloro-2-cyano-N-propylanilino)-N,N-dimethylacetamide
CID 62495381
3-(3-chloro-2-cyano-N-methylanilino)-N-methylpropanamide
CID 106915465
4-(3-chloro-2-cyano-N-methylanilino)oxolane-3-carboxylic acid
CID 66235164
2-[tert-butyl-(3-cyano-2-pyridinyl)amino]acetic acid
CID 79269270
2-(2-cyano-3-fluoro-N-methylanilino)acetic acid
CID 79015712
2-[N-(carboxymethyl)-3-chloro-2-methylanilino]acetic acid
CID 58135098
3-(3-chloro-2-cyanoanilino)-3-methylbutanamide
CID 106096722

Frequently Asked Questions

What is the IUPAC name of 2-(N-tert-butyl-3-chloro-2-cyanoanilino)acetic acid?
The IUPAC name of 2-(N-tert-butyl-3-chloro-2-cyanoanilino)acetic acid (CID 79269086) is 2-(N-tert-butyl-3-chloro-2-cyanoanilino)acetic acid.
What is the SMILES notation for 2-(N-tert-butyl-3-chloro-2-cyanoanilino)acetic acid?
The canonical SMILES for 2-(N-tert-butyl-3-chloro-2-cyanoanilino)acetic acid is CC(C)(C)N(CC(=O)O)c1cccc(Cl)c1C#N.
What is the InChIKey of 2-(N-tert-butyl-3-chloro-2-cyanoanilino)acetic acid?
The InChIKey is ZHQIEISQAKIOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-13(2,3)16(8-12(17)18)11-6-4-5-10(14)9(11)7-15/h4-6H,8H2,1-3H3,(H,17,18).
What are the key properties of 2-(N-tert-butyl-3-chloro-2-cyanoanilino)acetic acid?
2-(N-tert-butyl-3-chloro-2-cyanoanilino)acetic acid has a molecular weight of 266.73 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-tert-butyl-3-chloro-2-cyanoanilino)acetic acid is sourced from PubChem (CID 79269086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).