5-bromo-2-(piperidin-3-ylamino)benzoic acid

C12H15BrN2O2 — CID 74953453

IUPAC5-bromo-2-(piperidin-3-ylamino)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1NC1CCCNC1
InChIInChI=1S/C12H15BrN2O2/c13-8-3-4-11(10(6-8)12(16)17)15-9-2-1-5-14-7-9/h3-4,6,9,14-15H,1-2,5,7H2,(H,16,17)
InChIKeyDFYNENBDVWMLFE-UHFFFAOYSA-N
MW299.17 g/mol
LogP2.31
Rot. Bonds3

About 5-bromo-2-(piperidin-3-ylamino)benzoic acid

5-bromo-2-(piperidin-3-ylamino)benzoic acid (PubChem CID 74953453) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 5-bromo-2-(piperidin-3-ylamino)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(piperidin-3-ylamino)benzoic acid
PubChem CID74953453
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name5-bromo-2-(piperidin-3-ylamino)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1NC1CCCNC1
InChIInChI=1S/C12H15BrN2O2/c13-8-3-4-11(10(6-8)12(16)17)15-9-2-1-5-14-7-9/h3-4,6,9,14-15H,1-2,5,7H2,(H,16,17)
InChIKeyDFYNENBDVWMLFE-UHFFFAOYSA-N
XLogP2.31
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 5-bromo-2-(piperidin-3-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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(piperidin-3-ylamino)benzoic acid?
The IUPAC name of 5-bromo-2-(piperidin-3-ylamino)benzoic acid (CID 74953453) is 5-bromo-2-(piperidin-3-ylamino)benzoic acid.
What is the SMILES notation for 5-bromo-2-(piperidin-3-ylamino)benzoic acid?
The canonical SMILES for 5-bromo-2-(piperidin-3-ylamino)benzoic acid is O=C(O)c1cc(Br)ccc1NC1CCCNC1.
What is the InChIKey of 5-bromo-2-(piperidin-3-ylamino)benzoic acid?
The InChIKey is DFYNENBDVWMLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c13-8-3-4-11(10(6-8)12(16)17)15-9-2-1-5-14-7-9/h3-4,6,9,14-15H,1-2,5,7H2,(H,16,17).
What are the key properties of 5-bromo-2-(piperidin-3-ylamino)benzoic acid?
5-bromo-2-(piperidin-3-ylamino)benzoic acid has a molecular weight of 299.17 g/mol, XLogP of 2.31, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(piperidin-3-ylamino)benzoic acid is sourced from PubChem (CID 74953453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).