3,5-dibromo-2-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride

C13H20Br2Cl2N2O — CID 171299797

IUPAC3,5-dibromo-2-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
SMILESCC[C@H](c1c(O)cc(Br)cc1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H18Br2N2O.2ClH/c1-2-11(17-5-3-16-4-6-17)13-10(15)7-9(14)8-12(13)18;;/h7-8,11,16,18H,2-6H2,1H3;2*1H/t11-;;/m1../s1
InChIKeyMWLWWFIVEHMNEU-NVJADKKVSA-N
MW451.03 g/mol
LogP4.12
Rot. Bonds3

About 3,5-dibromo-2-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride

3,5-dibromo-2-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride (PubChem CID 171299797) has the molecular formula C13H20Br2Cl2N2O and a molecular weight of 451.03 g/mol. Its IUPAC name is 3,5-dibromo-2-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride.

Molecular Properties

Compound Name3,5-dibromo-2-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
PubChem CID171299797
Molecular FormulaC13H20Br2Cl2N2O
Molecular Weight451.03 g/mol
Exact Mass447.93
IUPAC Name3,5-dibromo-2-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
SMILESCC[C@H](c1c(O)cc(Br)cc1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H18Br2N2O.2ClH/c1-2-11(17-5-3-16-4-6-17)13-10(15)7-9(14)8-12(13)18;;/h7-8,11,16,18H,2-6H2,1H3;2*1H/t11-;;/m1../s1
InChIKeyMWLWWFIVEHMNEU-NVJADKKVSA-N
XLogP4.12
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.03
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 3,5-dibromo-2-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride 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

3,5-dibromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171299804
3,5-dibromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171297328
2-[(1R)-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride
CID 171297280
1-[(1S)-1-(3,5-dibromophenyl)propyl]piperazine;dihydrochloride
CID 171282713
6-bromo-3-chloro-2-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171297438
3,5-dibromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171299813
2,4-dibromo-6-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171272164
3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171278900
6-bromo-3-chloro-2-[(1R)-1-piperazin-1-ylpropyl]phenol
CID 171299916
6-bromo-3-fluoro-2-[(1S)-1-piperazin-1-ylpropyl]phenol
CID 171297957
3,5-dibromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol
CID 171297333
6-bromo-3-fluoro-2-[(1R)-1-piperazin-1-ylpropyl]phenol
CID 171300436

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
The IUPAC name of 3,5-dibromo-2-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride (CID 171299797) is 3,5-dibromo-2-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride.
What is the SMILES notation for 3,5-dibromo-2-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
The canonical SMILES for 3,5-dibromo-2-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride is CC[C@H](c1c(O)cc(Br)cc1Br)N1CCNCC1.Cl.Cl.
What is the InChIKey of 3,5-dibromo-2-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
The InChIKey is MWLWWFIVEHMNEU-NVJADKKVSA-N. The full InChI is InChI=1S/C13H18Br2N2O.2ClH/c1-2-11(17-5-3-16-4-6-17)13-10(15)7-9(14)8-12(13)18;;/h7-8,11,16,18H,2-6H2,1H3;2*1H/t11-;;/m1../s1.
What are the key properties of 3,5-dibromo-2-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
3,5-dibromo-2-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride has a molecular weight of 451.03 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride is sourced from PubChem (CID 171299797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).