3-chloro-4-[cyclopropyl(propyl)amino]benzoic acid

C13H16ClNO2 — CID 55179695

IUPAC3-chloro-4-[cyclopropyl(propyl)amino]benzoic acid
SMILESCCCN(c1ccc(C(=O)O)cc1Cl)C1CC1
InChIInChI=1S/C13H16ClNO2/c1-2-7-15(10-4-5-10)12-6-3-9(13(16)17)8-11(12)14/h3,6,8,10H,2,4-5,7H2,1H3,(H,16,17)
InChIKeyCAYOXYDJCZJDDZ-UHFFFAOYSA-N
MW253.73 g/mol
LogP3.42
Rot. Bonds5

About 3-chloro-4-[cyclopropyl(propyl)amino]benzoic acid

3-chloro-4-[cyclopropyl(propyl)amino]benzoic acid (PubChem CID 55179695) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 3-chloro-4-[cyclopropyl(propyl)amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[cyclopropyl(propyl)amino]benzoic acid
PubChem CID55179695
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name3-chloro-4-[cyclopropyl(propyl)amino]benzoic acid
SMILESCCCN(c1ccc(C(=O)O)cc1Cl)C1CC1
InChIInChI=1S/C13H16ClNO2/c1-2-7-15(10-4-5-10)12-6-3-9(13(16)17)8-11(12)14/h3,6,8,10H,2,4-5,7H2,1H3,(H,16,17)
InChIKeyCAYOXYDJCZJDDZ-UHFFFAOYSA-N
XLogP3.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-chloro-4-[cyclopropyl(propyl)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

3-chloro-4-[(4-ethylcyclohexyl)-methylamino]benzoic acid
CID 63512605
3-chloro-4-[propyl(pyrrolidin-3-yl)amino]benzamide
CID 63304260
3-chloro-4-[piperidin-3-yl(propyl)amino]benzamide
CID 63636499
3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzoic acid
CID 63088812
4-[(1S)-1-aminoethyl]-2-chloro-N-cyclopropyl-N-propylaniline
CID 78935924
2-[cyclopropyl(propyl)amino]-5-fluorobenzoic acid
CID 43313053
4-amino-3-[cyclopropyl(propyl)amino]benzamide
CID 55188930
4-[cyclobutyl(2-hydroxyethyl)amino]-3-methylbenzoic acid
CID 102863218
3-amino-4-[cyclopropyl(propyl)amino]-N-methylbenzamide
CID 82989186
1-[4-[butyl(cyclopropyl)amino]-3-chlorophenyl]ethanol
CID 62909882
3-chloro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid
CID 102669926
3-chloro-N-cyclopropyl-4-hydroxy-N-propylbenzamide
CID 43270676

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[cyclopropyl(propyl)amino]benzoic acid?
The IUPAC name of 3-chloro-4-[cyclopropyl(propyl)amino]benzoic acid (CID 55179695) is 3-chloro-4-[cyclopropyl(propyl)amino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[cyclopropyl(propyl)amino]benzoic acid?
The canonical SMILES for 3-chloro-4-[cyclopropyl(propyl)amino]benzoic acid is CCCN(c1ccc(C(=O)O)cc1Cl)C1CC1.
What is the InChIKey of 3-chloro-4-[cyclopropyl(propyl)amino]benzoic acid?
The InChIKey is CAYOXYDJCZJDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-2-7-15(10-4-5-10)12-6-3-9(13(16)17)8-11(12)14/h3,6,8,10H,2,4-5,7H2,1H3,(H,16,17).
What are the key properties of 3-chloro-4-[cyclopropyl(propyl)amino]benzoic acid?
3-chloro-4-[cyclopropyl(propyl)amino]benzoic acid has a molecular weight of 253.73 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[cyclopropyl(propyl)amino]benzoic acid is sourced from PubChem (CID 55179695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).