3-chloro-4-[N-(2-cyanoethyl)anilino]benzoic acid

C16H13ClN2O2 — CID 81146902

IUPAC3-chloro-4-[N-(2-cyanoethyl)anilino]benzoic acid
SMILESN#CCCN(c1ccccc1)c1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C16H13ClN2O2/c17-14-11-12(16(20)21)7-8-15(14)19(10-4-9-18)13-5-2-1-3-6-13/h1-3,5-8,11H,4,10H2,(H,20,21)
InChIKeyOHEQQVGKMLWWPL-UHFFFAOYSA-N
MW300.75 g/mol
LogP4.09
Rot. Bonds5

About 3-chloro-4-[N-(2-cyanoethyl)anilino]benzoic acid

3-chloro-4-[N-(2-cyanoethyl)anilino]benzoic acid (PubChem CID 81146902) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is 3-chloro-4-[N-(2-cyanoethyl)anilino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[N-(2-cyanoethyl)anilino]benzoic acid
PubChem CID81146902
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name3-chloro-4-[N-(2-cyanoethyl)anilino]benzoic acid
SMILESN#CCCN(c1ccccc1)c1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C16H13ClN2O2/c17-14-11-12(16(20)21)7-8-15(14)19(10-4-9-18)13-5-2-1-3-6-13/h1-3,5-8,11H,4,10H2,(H,20,21)
InChIKeyOHEQQVGKMLWWPL-UHFFFAOYSA-N
XLogP4.09
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(N-butylanilino)-3-chlorophenyl]ethanone
CID 64584427
3-(N-[3-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile
CID 28946406
5-amino-6-[N-(2-cyanoethyl)anilino]pyridine-3-carboxylic acid
CID 81447117
3-(N-[5-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile
CID 114846328
4-[N-(2-cyanoethyl)anilino]-2,3-difluorobenzonitrile
CID 107933298
4-[N-(2-cyanoethyl)anilino]-3-fluorobenzonitrile
CID 43656974
4-chloro-3-[2-cyanoethyl-(3-methylphenyl)sulfamoyl]benzoic acid
CID 167956747
3-(N-[4-(chloromethyl)phenyl]anilino)propanenitrile
CID 28946405
3-(N-[2-bromo-4-(1-hydroxyethyl)phenyl]anilino)propanenitrile
CID 62910033
3-(N-(5-amino-2-methylphenyl)anilino)propanenitrile
CID 62589022
3-chloro-4-[(2-chlorophenyl)methyl-methylamino]benzoic acid
CID 63514701
2-chloro-N-(2-cyanoethyl)-N-phenylacetamide
CID 2404872

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[N-(2-cyanoethyl)anilino]benzoic acid?
The IUPAC name of 3-chloro-4-[N-(2-cyanoethyl)anilino]benzoic acid (CID 81146902) is 3-chloro-4-[N-(2-cyanoethyl)anilino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[N-(2-cyanoethyl)anilino]benzoic acid?
The canonical SMILES for 3-chloro-4-[N-(2-cyanoethyl)anilino]benzoic acid is N#CCCN(c1ccccc1)c1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[N-(2-cyanoethyl)anilino]benzoic acid?
The InChIKey is OHEQQVGKMLWWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c17-14-11-12(16(20)21)7-8-15(14)19(10-4-9-18)13-5-2-1-3-6-13/h1-3,5-8,11H,4,10H2,(H,20,21).
What are the key properties of 3-chloro-4-[N-(2-cyanoethyl)anilino]benzoic acid?
3-chloro-4-[N-(2-cyanoethyl)anilino]benzoic acid has a molecular weight of 300.75 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[N-(2-cyanoethyl)anilino]benzoic acid is sourced from PubChem (CID 81146902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).