3-[4-(4-bromophenyl)piperazin-1-yl]propanoic acid

C13H17BrN2O2 — CID 82124984

IUPAC3-[4-(4-bromophenyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(c2ccc(Br)cc2)CC1
InChIInChI=1S/C13H17BrN2O2/c14-11-1-3-12(4-2-11)16-9-7-15(8-10-16)6-5-13(17)18/h1-4H,5-10H2,(H,17,18)
InChIKeyJMBHDJSAQVXBNC-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.05
Rot. Bonds4

About 3-[4-(4-bromophenyl)piperazin-1-yl]propanoic acid

3-[4-(4-bromophenyl)piperazin-1-yl]propanoic acid (PubChem CID 82124984) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 3-[4-(4-bromophenyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-bromophenyl)piperazin-1-yl]propanoic acid
PubChem CID82124984
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name3-[4-(4-bromophenyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(c2ccc(Br)cc2)CC1
InChIInChI=1S/C13H17BrN2O2/c14-11-1-3-12(4-2-11)16-9-7-15(8-10-16)6-5-13(17)18/h1-4H,5-10H2,(H,17,18)
InChIKeyJMBHDJSAQVXBNC-UHFFFAOYSA-N
XLogP2.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-(4-bromophenyl)piperazin-1-yl]propanoic 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

3-[4-(4-hydroxyphenyl)piperazin-1-yl]propanoic acid
CID 134069455
2-[4-(4-bromophenyl)piperazin-1-yl]ethanol
CID 82124353
3-[4-(3,4-difluorophenyl)piperazin-1-yl]propanoic acid
CID 82488130
3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propanoic acid
CID 22337271
3-[4-(3-fluorophenyl)piperazin-1-yl]propanoic acid
CID 82119624
1-(4-bromophenyl)-4-(2-methoxyethyl)piperazine
CID 126963334
3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid;dihydrochloride
CID 43810604
N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
CID 18292295
1-[4-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]phenyl]ethanone
CID 8591809
3-[4-(3-cyanophenyl)piperazin-1-yl]propanoic acid
CID 117028290
3-[4-[5-[4-(4-bromophenoxy)phenyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperazin-1-yl]propanoic acid
CID 11191803
4-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]phenol
CID 8691218

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-bromophenyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(4-bromophenyl)piperazin-1-yl]propanoic acid (CID 82124984) is 3-[4-(4-bromophenyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(4-bromophenyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(4-bromophenyl)piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(c2ccc(Br)cc2)CC1.
What is the InChIKey of 3-[4-(4-bromophenyl)piperazin-1-yl]propanoic acid?
The InChIKey is JMBHDJSAQVXBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c14-11-1-3-12(4-2-11)16-9-7-15(8-10-16)6-5-13(17)18/h1-4H,5-10H2,(H,17,18).
What are the key properties of 3-[4-(4-bromophenyl)piperazin-1-yl]propanoic acid?
3-[4-(4-bromophenyl)piperazin-1-yl]propanoic acid has a molecular weight of 313.19 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-bromophenyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 82124984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).