4-amino-3-(2-methylbutan-2-ylamino)benzoic acid

C12H18N2O2 — CID 82791345

IUPAC4-amino-3-(2-methylbutan-2-ylamino)benzoic acid
SMILESCCC(C)(C)Nc1cc(C(=O)O)ccc1N
InChIInChI=1S/C12H18N2O2/c1-4-12(2,3)14-10-7-8(11(15)16)5-6-9(10)13/h5-7,14H,4,13H2,1-3H3,(H,15,16)
InChIKeyUDACVYJOIRHXRW-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.57
Rot. Bonds4

About 4-amino-3-(2-methylbutan-2-ylamino)benzoic acid

4-amino-3-(2-methylbutan-2-ylamino)benzoic acid (PubChem CID 82791345) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 4-amino-3-(2-methylbutan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name4-amino-3-(2-methylbutan-2-ylamino)benzoic acid
PubChem CID82791345
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name4-amino-3-(2-methylbutan-2-ylamino)benzoic acid
SMILESCCC(C)(C)Nc1cc(C(=O)O)ccc1N
InChIInChI=1S/C12H18N2O2/c1-4-12(2,3)14-10-7-8(11(15)16)5-6-9(10)13/h5-7,14H,4,13H2,1-3H3,(H,15,16)
InChIKeyUDACVYJOIRHXRW-UHFFFAOYSA-N
XLogP2.57
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-amino-3-(2-methylbutan-2-ylamino)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

4-amino-N-methyl-3-(2-methylpentan-2-ylamino)benzamide
CID 113471567
4-amino-3-(dithiocarboxyoxymethylamino)benzoic acid
CID 129105915
4-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid
CID 114167709
4-amino-3-[(4-ethylcyclohexyl)methylamino]benzoic acid
CID 82784863
5-amino-6-(2-methylbutan-2-ylamino)pyridine-2-carboxylic acid
CID 114404928
4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114516574
4-amino-3-(methylcarbamothioylamino)benzoic acid
CID 141327884
4-amino-3-(2-tert-butylanilino)benzoic acid
CID 82777051
4-amino-3-(cyclohexylmethylamino)benzoic acid
CID 82785208
4-amino-3-(5-chloro-2-methylanilino)benzoic acid
CID 82790344
4-amino-3-(2-pyridin-2-ylethylamino)benzoic acid
CID 82785039
4-amino-3-[2-(3-fluorophenyl)ethylamino]benzoic acid
CID 82785461

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2-methylbutan-2-ylamino)benzoic acid?
The IUPAC name of 4-amino-3-(2-methylbutan-2-ylamino)benzoic acid (CID 82791345) is 4-amino-3-(2-methylbutan-2-ylamino)benzoic acid.
What is the SMILES notation for 4-amino-3-(2-methylbutan-2-ylamino)benzoic acid?
The canonical SMILES for 4-amino-3-(2-methylbutan-2-ylamino)benzoic acid is CCC(C)(C)Nc1cc(C(=O)O)ccc1N.
What is the InChIKey of 4-amino-3-(2-methylbutan-2-ylamino)benzoic acid?
The InChIKey is UDACVYJOIRHXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-4-12(2,3)14-10-7-8(11(15)16)5-6-9(10)13/h5-7,14H,4,13H2,1-3H3,(H,15,16).
What are the key properties of 4-amino-3-(2-methylbutan-2-ylamino)benzoic acid?
4-amino-3-(2-methylbutan-2-ylamino)benzoic acid has a molecular weight of 222.29 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2-methylbutan-2-ylamino)benzoic acid is sourced from PubChem (CID 82791345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).