5-amino-3-chloro-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid

C15H21ClN2O2 — CID 107195984

IUPAC5-amino-3-chloro-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid
SMILESCC1CCC(Nc2c(Cl)cc(N)cc2C(=O)O)C(C)C1
InChIInChI=1S/C15H21ClN2O2/c1-8-3-4-13(9(2)5-8)18-14-11(15(19)20)6-10(17)7-12(14)16/h6-9,13,18H,3-5,17H2,1-2H3,(H,19,20)
InChIKeyQHWRPEPXUAGBGB-UHFFFAOYSA-N
MW296.80 g/mol
LogP3.86
Rot. Bonds3

About 5-amino-3-chloro-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid

5-amino-3-chloro-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid (PubChem CID 107195984) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 5-amino-3-chloro-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid
PubChem CID107195984
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name5-amino-3-chloro-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid
SMILESCC1CCC(Nc2c(Cl)cc(N)cc2C(=O)O)C(C)C1
InChIInChI=1S/C15H21ClN2O2/c1-8-3-4-13(9(2)5-8)18-14-11(15(19)20)6-10(17)7-12(14)16/h6-9,13,18H,3-5,17H2,1-2H3,(H,19,20)
InChIKeyQHWRPEPXUAGBGB-UHFFFAOYSA-N
XLogP3.86
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-amino-3-chloro-2-[(2,4-dimethylcyclohexyl)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-amino-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid
CID 112579046
5-amino-3-chloro-2-[(4-methylcyclohexyl)amino]benzamide
CID 107196901
5-amino-3-chloro-2-(oxan-3-ylamino)benzoic acid
CID 107195861
methyl 5-amino-3-chloro-2-[(3-ethyl-2-methylcyclopentyl)amino]benzoate
CID 107196102
ethyl 5-amino-3-chloro-2-[(4-methylcyclohexyl)amino]benzoate
CID 107193471
5-amino-3-chloro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzamide
CID 107195201
5-amino-3-chloro-2-(2-cyclopropylethylamino)benzoic acid
CID 107196157
5-amino-3-chloro-2-(1-cyclohexylethylamino)benzoic acid
CID 107195657
5-amino-3-chloro-2-(cyclopropylamino)benzamide
CID 107192447
methyl 5-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-chlorobenzoate
CID 107193254
5-amino-3-chloro-2-[(2-propan-2-ylcyclohexyl)amino]benzamide
CID 107196453
2,6-dichloro-1-N-(3-methylcyclobutyl)benzene-1,4-diamine
CID 106890772

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid (CID 107195984) is 5-amino-3-chloro-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid is CC1CCC(Nc2c(Cl)cc(N)cc2C(=O)O)C(C)C1.
What is the InChIKey of 5-amino-3-chloro-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid?
The InChIKey is QHWRPEPXUAGBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-8-3-4-13(9(2)5-8)18-14-11(15(19)20)6-10(17)7-12(14)16/h6-9,13,18H,3-5,17H2,1-2H3,(H,19,20).
What are the key properties of 5-amino-3-chloro-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid?
5-amino-3-chloro-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid has a molecular weight of 296.80 g/mol, XLogP of 3.86, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid is sourced from PubChem (CID 107195984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).