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

C12H14N2O2 — CID 55125536

IUPAC2-[2-cyanoethyl(ethyl)amino]benzoic acid
SMILESCCN(CCC#N)c1ccccc1C(=O)O
InChIInChI=1S/C12H14N2O2/c1-2-14(9-5-8-13)11-7-4-3-6-10(11)12(15)16/h3-4,6-7H,2,5,9H2,1H3,(H,15,16)
InChIKeySGBUXIUQQHEANR-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.12
Rot. Bonds5

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

2-[2-cyanoethyl(ethyl)amino]benzoic acid (PubChem CID 55125536) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 2-[2-cyanoethyl(ethyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[2-cyanoethyl(ethyl)amino]benzoic acid
PubChem CID55125536
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name2-[2-cyanoethyl(ethyl)amino]benzoic acid
SMILESCCN(CCC#N)c1ccccc1C(=O)O
InChIInChI=1S/C12H14N2O2/c1-2-14(9-5-8-13)11-7-4-3-6-10(11)12(15)16/h3-4,6-7H,2,5,9H2,1H3,(H,15,16)
InChIKeySGBUXIUQQHEANR-UHFFFAOYSA-N
XLogP2.12
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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

4-chloro-2-[2-cyanoethyl(ethyl)amino]benzoic acid
CID 114845031
2-[3-(diethylamino)propyl-ethylamino]benzoic acid
CID 102994009
2-[2-(diethylamino)benzoyl]benzoic acid
CID 151183453
2-[butyl-[2-(N-butyl-2-carboxyanilino)ethyl]amino]benzoic acid
CID 13212636
3-(N-methyl-2-propanoylanilino)propanenitrile
CID 112677271
1-[2-[ethyl(propyl)amino]phenyl]ethanone
CID 43268854
3-(3-amino-N-ethyl-2-methylanilino)propanenitrile
CID 63062738
2-[butyl(carboxy)amino]benzoic acid
CID 69470205
N-(2-cyanoethyl)-3-(N-ethylanilino)-N-methylpropanamide
CID 43288757
3-[N-(2-hydroxyethyl)-2-methoxyanilino]propanenitrile
CID 156774848
3-(diethylamino)-2-methylbenzoic acid;hydrochloride
CID 139904487
4-amino-3-[2-cyanoethyl(ethyl)amino]benzamide
CID 63356818

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyanoethyl(ethyl)amino]benzoic acid?
The IUPAC name of 2-[2-cyanoethyl(ethyl)amino]benzoic acid (CID 55125536) is 2-[2-cyanoethyl(ethyl)amino]benzoic acid.
What is the SMILES notation for 2-[2-cyanoethyl(ethyl)amino]benzoic acid?
The canonical SMILES for 2-[2-cyanoethyl(ethyl)amino]benzoic acid is CCN(CCC#N)c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-cyanoethyl(ethyl)amino]benzoic acid?
The InChIKey is SGBUXIUQQHEANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-2-14(9-5-8-13)11-7-4-3-6-10(11)12(15)16/h3-4,6-7H,2,5,9H2,1H3,(H,15,16).
What are the key properties of 2-[2-cyanoethyl(ethyl)amino]benzoic acid?
2-[2-cyanoethyl(ethyl)amino]benzoic acid has a molecular weight of 218.26 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyanoethyl(ethyl)amino]benzoic acid is sourced from PubChem (CID 55125536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).