4-chloro-2-[2-cyanoethyl(ethyl)amino]benzoic acid

C12H13ClN2O2 — CID 114845031

IUPAC4-chloro-2-[2-cyanoethyl(ethyl)amino]benzoic acid
SMILESCCN(CCC#N)c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C12H13ClN2O2/c1-2-15(7-3-6-14)11-8-9(13)4-5-10(11)12(16)17/h4-5,8H,2-3,7H2,1H3,(H,16,17)
InChIKeyGUPMJSVIXXMGPM-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.78
Rot. Bonds5

About 4-chloro-2-[2-cyanoethyl(ethyl)amino]benzoic acid

4-chloro-2-[2-cyanoethyl(ethyl)amino]benzoic acid (PubChem CID 114845031) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 4-chloro-2-[2-cyanoethyl(ethyl)amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[2-cyanoethyl(ethyl)amino]benzoic acid
PubChem CID114845031
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name4-chloro-2-[2-cyanoethyl(ethyl)amino]benzoic acid
SMILESCCN(CCC#N)c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C12H13ClN2O2/c1-2-15(7-3-6-14)11-8-9(13)4-5-10(11)12(16)17/h4-5,8H,2-3,7H2,1H3,(H,16,17)
InChIKeyGUPMJSVIXXMGPM-UHFFFAOYSA-N
XLogP2.78
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-chloro-2-[2-cyanoethyl(ethyl)amino]benzoic 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-cyanoethyl(ethyl)amino]benzoic acid
CID 55125536
4-chloro-2-[2-cyanoethyl(propan-2-yl)amino]benzoic acid
CID 114845033
4-chloro-2-(dipropylamino)benzoic acid
CID 63515020
4-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid
CID 114845016
4-chloro-2-[cyclobutylmethyl(ethyl)amino]benzoic acid
CID 107399503
2-[bis(3-methylbutyl)amino]-4-chlorobenzoic acid
CID 107870293
3-(5-chloro-2-cyano-N-ethylanilino)propanoic acid
CID 55181834
4-chloro-2-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]benzoic acid
CID 60676350
4-chloro-2-[methyl(pentyl)amino]benzoic acid
CID 63513449
3-chloro-4-[2-cyanoethyl(ethyl)amino]benzonitrile
CID 55220672
4-chloro-2-(cyanomethyl)benzoic acid
CID 12603203
2-(diethylamino)-4-ethylbenzoic acid
CID 70604217

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-cyanoethyl(ethyl)amino]benzoic acid?
The IUPAC name of 4-chloro-2-[2-cyanoethyl(ethyl)amino]benzoic acid (CID 114845031) is 4-chloro-2-[2-cyanoethyl(ethyl)amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[2-cyanoethyl(ethyl)amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[2-cyanoethyl(ethyl)amino]benzoic acid is CCN(CCC#N)c1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[2-cyanoethyl(ethyl)amino]benzoic acid?
The InChIKey is GUPMJSVIXXMGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-2-15(7-3-6-14)11-8-9(13)4-5-10(11)12(16)17/h4-5,8H,2-3,7H2,1H3,(H,16,17).
What are the key properties of 4-chloro-2-[2-cyanoethyl(ethyl)amino]benzoic acid?
4-chloro-2-[2-cyanoethyl(ethyl)amino]benzoic acid has a molecular weight of 252.70 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-cyanoethyl(ethyl)amino]benzoic acid is sourced from PubChem (CID 114845031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).