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

C13H15ClN2O2 — CID 114845033

IUPAC4-chloro-2-[2-cyanoethyl(propan-2-yl)amino]benzoic acid
SMILESCC(C)N(CCC#N)c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C13H15ClN2O2/c1-9(2)16(7-3-6-15)12-8-10(14)4-5-11(12)13(17)18/h4-5,8-9H,3,7H2,1-2H3,(H,17,18)
InChIKeyXAUVLVKYZXWTHR-UHFFFAOYSA-N
MW266.73 g/mol
LogP3.17
Rot. Bonds5

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

4-chloro-2-[2-cyanoethyl(propan-2-yl)amino]benzoic acid (PubChem CID 114845033) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 4-chloro-2-[2-cyanoethyl(propan-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[2-cyanoethyl(propan-2-yl)amino]benzoic acid
PubChem CID114845033
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name4-chloro-2-[2-cyanoethyl(propan-2-yl)amino]benzoic acid
SMILESCC(C)N(CCC#N)c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C13H15ClN2O2/c1-9(2)16(7-3-6-15)12-8-10(14)4-5-11(12)13(17)18/h4-5,8-9H,3,7H2,1-2H3,(H,17,18)
InChIKeyXAUVLVKYZXWTHR-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-chloro-2-[2-cyanoethyl(propan-2-yl)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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-cyanoethyl(propan-2-yl)amino]benzoic acid?
The IUPAC name of 4-chloro-2-[2-cyanoethyl(propan-2-yl)amino]benzoic acid (CID 114845033) is 4-chloro-2-[2-cyanoethyl(propan-2-yl)amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[2-cyanoethyl(propan-2-yl)amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[2-cyanoethyl(propan-2-yl)amino]benzoic acid is CC(C)N(CCC#N)c1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[2-cyanoethyl(propan-2-yl)amino]benzoic acid?
The InChIKey is XAUVLVKYZXWTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-9(2)16(7-3-6-15)12-8-10(14)4-5-11(12)13(17)18/h4-5,8-9H,3,7H2,1-2H3,(H,17,18).
What are the key properties of 4-chloro-2-[2-cyanoethyl(propan-2-yl)amino]benzoic acid?
4-chloro-2-[2-cyanoethyl(propan-2-yl)amino]benzoic acid has a molecular weight of 266.73 g/mol, XLogP of 3.17, 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(propan-2-yl)amino]benzoic acid is sourced from PubChem (CID 114845033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).