3-bromo-5-[(4-methylpiperazin-1-yl)amino]benzoic acid

C12H16BrN3O2 — CID 102823288

IUPAC3-bromo-5-[(4-methylpiperazin-1-yl)amino]benzoic acid
SMILESCN1CCN(Nc2cc(Br)cc(C(=O)O)c2)CC1
InChIInChI=1S/C12H16BrN3O2/c1-15-2-4-16(5-3-15)14-11-7-9(12(17)18)6-10(13)8-11/h6-8,14H,2-5H2,1H3,(H,17,18)
InChIKeyVIDRDOQBTPZRPV-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.72
Rot. Bonds3

About 3-bromo-5-[(4-methylpiperazin-1-yl)amino]benzoic acid

3-bromo-5-[(4-methylpiperazin-1-yl)amino]benzoic acid (PubChem CID 102823288) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is 3-bromo-5-[(4-methylpiperazin-1-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[(4-methylpiperazin-1-yl)amino]benzoic acid
PubChem CID102823288
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name3-bromo-5-[(4-methylpiperazin-1-yl)amino]benzoic acid
SMILESCN1CCN(Nc2cc(Br)cc(C(=O)O)c2)CC1
InChIInChI=1S/C12H16BrN3O2/c1-15-2-4-16(5-3-15)14-11-7-9(12(17)18)6-10(13)8-11/h6-8,14H,2-5H2,1H3,(H,17,18)
InChIKeyVIDRDOQBTPZRPV-UHFFFAOYSA-N
XLogP1.72
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-(piperidin-1-ylamino)benzoic acid
CID 102823286
3-bromo-5-(4-methylpiperazin-1-yl)benzoic acid
CID 102822638
3-bromo-5-hydrazinylbenzoic acid;hydrochloride
CID 90375905
1-[4-[(4-methylpiperazin-1-yl)amino]phenyl]ethanone
CID 114468369
3-bromo-5-[(3,5-dibromobenzoyl)amino]benzoic acid
CID 107971617
3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzoic acid
CID 83025182
3-bromo-5-(3,3-dimethylbutylamino)benzoic acid
CID 102823430
4-methyl-N-phenylpiperazin-1-amine
CID 22361228
3-bromo-5-(2-thiomorpholin-4-ylethylamino)benzoic acid
CID 106327268
3-bromo-5-(cyclohexylamino)benzoic acid
CID 82933000
3-bromo-5-(pentylamino)benzoic acid
CID 102822403
3-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]benzoic acid
CID 102822587

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(4-methylpiperazin-1-yl)amino]benzoic acid?
The IUPAC name of 3-bromo-5-[(4-methylpiperazin-1-yl)amino]benzoic acid (CID 102823288) is 3-bromo-5-[(4-methylpiperazin-1-yl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-5-[(4-methylpiperazin-1-yl)amino]benzoic acid?
The canonical SMILES for 3-bromo-5-[(4-methylpiperazin-1-yl)amino]benzoic acid is CN1CCN(Nc2cc(Br)cc(C(=O)O)c2)CC1.
What is the InChIKey of 3-bromo-5-[(4-methylpiperazin-1-yl)amino]benzoic acid?
The InChIKey is VIDRDOQBTPZRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-15-2-4-16(5-3-15)14-11-7-9(12(17)18)6-10(13)8-11/h6-8,14H,2-5H2,1H3,(H,17,18).
What are the key properties of 3-bromo-5-[(4-methylpiperazin-1-yl)amino]benzoic acid?
3-bromo-5-[(4-methylpiperazin-1-yl)amino]benzoic acid has a molecular weight of 314.18 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(4-methylpiperazin-1-yl)amino]benzoic acid is sourced from PubChem (CID 102823288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).