5-amino-3-chloro-2-(2-cyclopropylethylamino)benzoic acid

C12H15ClN2O2 — CID 107196157

IUPAC5-amino-3-chloro-2-(2-cyclopropylethylamino)benzoic acid
SMILESNc1cc(Cl)c(NCCC2CC2)c(C(=O)O)c1
InChIInChI=1S/C12H15ClN2O2/c13-10-6-8(14)5-9(12(16)17)11(10)15-4-3-7-1-2-7/h5-7,15H,1-4,14H2,(H,16,17)
InChIKeyRGHUSLLCPCEPGC-UHFFFAOYSA-N
MW254.72 g/mol
LogP2.83
Rot. Bonds5

About 5-amino-3-chloro-2-(2-cyclopropylethylamino)benzoic acid

5-amino-3-chloro-2-(2-cyclopropylethylamino)benzoic acid (PubChem CID 107196157) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 5-amino-3-chloro-2-(2-cyclopropylethylamino)benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-(2-cyclopropylethylamino)benzoic acid
PubChem CID107196157
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name5-amino-3-chloro-2-(2-cyclopropylethylamino)benzoic acid
SMILESNc1cc(Cl)c(NCCC2CC2)c(C(=O)O)c1
InChIInChI=1S/C12H15ClN2O2/c13-10-6-8(14)5-9(12(16)17)11(10)15-4-3-7-1-2-7/h5-7,15H,1-4,14H2,(H,16,17)
InChIKeyRGHUSLLCPCEPGC-UHFFFAOYSA-N
XLogP2.83
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-chloro-2-(2-cyclopropylethylamino)benzamide
CID 107196156
2,6-dichloro-1-N-(2-cyclobutylethyl)benzene-1,4-diamine
CID 106890784
5-amino-3-chloro-2-[2-(dimethylamino)ethylamino]benzoic acid
CID 107192488
5-amino-3-chloro-2-[2-(methylsulfamoyl)ethylamino]benzoic acid
CID 106341908
5-amino-3-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]benzoic acid
CID 107192613
5-amino-3-chloro-2-(2-cyclopropylethoxy)benzoic acid
CID 106203432
5-amino-3-chloro-2-(2-methylbutylamino)benzoic acid
CID 107195686
5-amino-3-chloro-2-[[2-(methanesulfonamido)-2-methylpropyl]amino]benzoic acid
CID 107195950
5-amino-3-chloro-2-(3-pyrazol-1-ylpropylamino)benzoic acid
CID 107196634
2,6-dichloro-1-N-[2-(3-methylcyclohexyl)ethyl]benzene-1,4-diamine
CID 106890457
methyl 5-amino-3-chloro-2-[2-(cyclopropanecarbonylamino)ethylamino]benzoate
CID 107196734
5-amino-3-chloro-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzamide
CID 107196630

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-(2-cyclopropylethylamino)benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-(2-cyclopropylethylamino)benzoic acid (CID 107196157) is 5-amino-3-chloro-2-(2-cyclopropylethylamino)benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-(2-cyclopropylethylamino)benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-(2-cyclopropylethylamino)benzoic acid is Nc1cc(Cl)c(NCCC2CC2)c(C(=O)O)c1.
What is the InChIKey of 5-amino-3-chloro-2-(2-cyclopropylethylamino)benzoic acid?
The InChIKey is RGHUSLLCPCEPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c13-10-6-8(14)5-9(12(16)17)11(10)15-4-3-7-1-2-7/h5-7,15H,1-4,14H2,(H,16,17).
What are the key properties of 5-amino-3-chloro-2-(2-cyclopropylethylamino)benzoic acid?
5-amino-3-chloro-2-(2-cyclopropylethylamino)benzoic acid has a molecular weight of 254.72 g/mol, XLogP of 2.83, 5 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-cyclopropylethylamino)benzoic acid is sourced from PubChem (CID 107196157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).