3-bromo-5-(4-tert-butylpiperazin-1-yl)benzoic acid

C15H21BrN2O2 — CID 102822848

IUPAC3-bromo-5-(4-tert-butylpiperazin-1-yl)benzoic acid
SMILESCC(C)(C)N1CCN(c2cc(Br)cc(C(=O)O)c2)CC1
InChIInChI=1S/C15H21BrN2O2/c1-15(2,3)18-6-4-17(5-7-18)13-9-11(14(19)20)8-12(16)10-13/h8-10H,4-7H2,1-3H3,(H,19,20)
InChIKeyFIGJHMMVZRUCHU-UHFFFAOYSA-N
MW341.25 g/mol
LogP3.07
Rot. Bonds2

About 3-bromo-5-(4-tert-butylpiperazin-1-yl)benzoic acid

3-bromo-5-(4-tert-butylpiperazin-1-yl)benzoic acid (PubChem CID 102822848) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 3-bromo-5-(4-tert-butylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(4-tert-butylpiperazin-1-yl)benzoic acid
PubChem CID102822848
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name3-bromo-5-(4-tert-butylpiperazin-1-yl)benzoic acid
SMILESCC(C)(C)N1CCN(c2cc(Br)cc(C(=O)O)c2)CC1
InChIInChI=1S/C15H21BrN2O2/c1-15(2,3)18-6-4-17(5-7-18)13-9-11(14(19)20)8-12(16)10-13/h8-10H,4-7H2,1-3H3,(H,19,20)
InChIKeyFIGJHMMVZRUCHU-UHFFFAOYSA-N
XLogP3.07
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-(4-methylpiperazin-1-yl)benzoic acid
CID 102822638
3-(azocan-1-yl)-5-bromobenzoic acid
CID 102822660
5-[4-(3,5-dicarboxyphenyl)piperazin-1-yl]benzene-1,3-dicarboxylic acid
CID 122230788
1-(3-bromophenyl)-4-tert-butylpiperazine
CID 68819490
3-bromo-5-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 102823449
3-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 102822945
3-bromo-5-(3-methoxypiperidin-1-yl)benzoic acid
CID 102970726
methyl 3-bromo-5-(4-ethylpiperazin-1-yl)benzoate
CID 155804241
5-(azepan-1-yl)benzene-1,3-dicarboxylic acid
CID 79694523
3-bromo-5-(3-piperidin-1-ylpyrrolidin-1-yl)benzoic acid
CID 102822950
3-methoxy-5-pyrrolidin-1-ylbenzoic acid
CID 156591947
3-bromo-7-(4-tert-butylpiperazin-1-yl)-9H-carbazole-1-carboxamide
CID 67420346

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4-tert-butylpiperazin-1-yl)benzoic acid?
The IUPAC name of 3-bromo-5-(4-tert-butylpiperazin-1-yl)benzoic acid (CID 102822848) is 3-bromo-5-(4-tert-butylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 3-bromo-5-(4-tert-butylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 3-bromo-5-(4-tert-butylpiperazin-1-yl)benzoic acid is CC(C)(C)N1CCN(c2cc(Br)cc(C(=O)O)c2)CC1.
What is the InChIKey of 3-bromo-5-(4-tert-butylpiperazin-1-yl)benzoic acid?
The InChIKey is FIGJHMMVZRUCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-15(2,3)18-6-4-17(5-7-18)13-9-11(14(19)20)8-12(16)10-13/h8-10H,4-7H2,1-3H3,(H,19,20).
What are the key properties of 3-bromo-5-(4-tert-butylpiperazin-1-yl)benzoic acid?
3-bromo-5-(4-tert-butylpiperazin-1-yl)benzoic acid has a molecular weight of 341.25 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4-tert-butylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 102822848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).