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

C12H17ClN2O2 — CID 107195686

IUPAC5-amino-3-chloro-2-(2-methylbutylamino)benzoic acid
SMILESCCC(C)CNc1c(Cl)cc(N)cc1C(=O)O
InChIInChI=1S/C12H17ClN2O2/c1-3-7(2)6-15-11-9(12(16)17)4-8(14)5-10(11)13/h4-5,7,15H,3,6,14H2,1-2H3,(H,16,17)
InChIKeyGAAALWKRHXVFKK-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.08
Rot. Bonds5

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

5-amino-3-chloro-2-(2-methylbutylamino)benzoic acid (PubChem CID 107195686) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 5-amino-3-chloro-2-(2-methylbutylamino)benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-(2-methylbutylamino)benzoic acid
PubChem CID107195686
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name5-amino-3-chloro-2-(2-methylbutylamino)benzoic acid
SMILESCCC(C)CNc1c(Cl)cc(N)cc1C(=O)O
InChIInChI=1S/C12H17ClN2O2/c1-3-7(2)6-15-11-9(12(16)17)4-8(14)5-10(11)13/h4-5,7,15H,3,6,14H2,1-2H3,(H,16,17)
InChIKeyGAAALWKRHXVFKK-UHFFFAOYSA-N
XLogP3.08
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.08
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-(3-methylpentan-2-ylamino)benzoic acid
CID 107194827
5-amino-3-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]benzoic acid
CID 107192613
5-amino-3-chloro-2-[2-(dimethylamino)ethylamino]benzoic acid
CID 107192488
5-amino-3-chloro-2-(2-ethoxypropylamino)benzamide
CID 107196713
5-amino-3-chloro-2-(1-methoxybutan-2-ylamino)benzoic acid
CID 107196039
5-amino-3-chloro-2-[2-(methylsulfamoyl)ethylamino]benzoic acid
CID 106341908
5-amino-3-chloro-2-(ethylamino)benzamide
CID 107192494
5-amino-3-chloro-2-(2-cyclopropylethylamino)benzoic acid
CID 107196157
5-amino-3-chloro-2-(4-methylsulfanylbutan-2-ylamino)benzoic acid
CID 107196717
5-amino-3-chloro-2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzoic acid
CID 107194989
5-amino-3-chloro-2-[[2-(methanesulfonamido)-2-methylpropyl]amino]benzoic acid
CID 107195950
5-amino-3-chloro-2-(octan-4-ylamino)benzoic acid
CID 106028465

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-(2-methylbutylamino)benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-(2-methylbutylamino)benzoic acid (CID 107195686) is 5-amino-3-chloro-2-(2-methylbutylamino)benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-(2-methylbutylamino)benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-(2-methylbutylamino)benzoic acid is CCC(C)CNc1c(Cl)cc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-3-chloro-2-(2-methylbutylamino)benzoic acid?
The InChIKey is GAAALWKRHXVFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-3-7(2)6-15-11-9(12(16)17)4-8(14)5-10(11)13/h4-5,7,15H,3,6,14H2,1-2H3,(H,16,17).
What are the key properties of 5-amino-3-chloro-2-(2-methylbutylamino)benzoic acid?
5-amino-3-chloro-2-(2-methylbutylamino)benzoic acid has a molecular weight of 256.73 g/mol, XLogP of 3.08, 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-methylbutylamino)benzoic acid is sourced from PubChem (CID 107195686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).