6-bromo-3-chloro-2-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride

C13H20BrCl3N2O — CID 171297438

IUPAC6-bromo-3-chloro-2-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
SMILESCC[C@@H](c1c(Cl)ccc(Br)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H18BrClN2O.2ClH/c1-2-11(17-7-5-16-6-8-17)12-10(15)4-3-9(14)13(12)18;;/h3-4,11,16,18H,2,5-8H2,1H3;2*1H/t11-;;/m0../s1
InChIKeyBVHAZOHQBAQKKZ-IDMXKUIJSA-N
MW406.58 g/mol
LogP4.01
Rot. Bonds3

About 6-bromo-3-chloro-2-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride

6-bromo-3-chloro-2-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride (PubChem CID 171297438) has the molecular formula C13H20BrCl3N2O and a molecular weight of 406.58 g/mol. Its IUPAC name is 6-bromo-3-chloro-2-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride.

Molecular Properties

Compound Name6-bromo-3-chloro-2-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
PubChem CID171297438
Molecular FormulaC13H20BrCl3N2O
Molecular Weight406.58 g/mol
Exact Mass403.98
IUPAC Name6-bromo-3-chloro-2-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
SMILESCC[C@@H](c1c(Cl)ccc(Br)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H18BrClN2O.2ClH/c1-2-11(17-7-5-16-6-8-17)12-10(15)4-3-9(14)13(12)18;;/h3-4,11,16,18H,2,5-8H2,1H3;2*1H/t11-;;/m0../s1
InChIKeyBVHAZOHQBAQKKZ-IDMXKUIJSA-N
XLogP4.01
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.58
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
6-bromo-3-fluoro-2-[(1R)-1-piperazin-1-ylpropyl]phenol
CID 171300436
1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)propyl]piperazine;hydrochloride
CID 171167530
3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171297703
3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpropyl]phenol
CID 171298637
1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)propyl]piperazine
CID 171167529
3-bromo-6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]phenol
CID 171297705
6-bromo-3-fluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300463
3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171300155
6-bromo-3-chloro-2-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol
CID 171299930
6-bromo-3-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171297966

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-chloro-2-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
The IUPAC name of 6-bromo-3-chloro-2-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride (CID 171297438) is 6-bromo-3-chloro-2-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride.
What is the SMILES notation for 6-bromo-3-chloro-2-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
The canonical SMILES for 6-bromo-3-chloro-2-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride is CC[C@@H](c1c(Cl)ccc(Br)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 6-bromo-3-chloro-2-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
The InChIKey is BVHAZOHQBAQKKZ-IDMXKUIJSA-N. The full InChI is InChI=1S/C13H18BrClN2O.2ClH/c1-2-11(17-7-5-16-6-8-17)12-10(15)4-3-9(14)13(12)18;;/h3-4,11,16,18H,2,5-8H2,1H3;2*1H/t11-;;/m0../s1.
What are the key properties of 6-bromo-3-chloro-2-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
6-bromo-3-chloro-2-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride has a molecular weight of 406.58 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-chloro-2-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride is sourced from PubChem (CID 171297438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).