4-bromo-3-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride

C14H23BrCl2N2O — CID 171289197

IUPAC4-bromo-3-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCCC[C@H](c1cc(O)ccc1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H21BrN2O.2ClH/c1-2-3-14(17-8-6-16-7-9-17)12-10-11(18)4-5-13(12)15;;/h4-5,10,14,16,18H,2-3,6-9H2,1H3;2*1H/t14-;;/m1../s1
InChIKeyMWZRPFGTZFUUSL-FMOMHUKBSA-N
MW386.16 g/mol
LogP3.74
Rot. Bonds4

About 4-bromo-3-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride

4-bromo-3-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride (PubChem CID 171289197) has the molecular formula C14H23BrCl2N2O and a molecular weight of 386.16 g/mol. Its IUPAC name is 4-bromo-3-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride.

Molecular Properties

Compound Name4-bromo-3-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
PubChem CID171289197
Molecular FormulaC14H23BrCl2N2O
Molecular Weight386.16 g/mol
Exact Mass384.04
IUPAC Name4-bromo-3-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCCC[C@H](c1cc(O)ccc1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H21BrN2O.2ClH/c1-2-3-14(17-8-6-16-7-9-17)12-10-11(18)4-5-13(12)15;;/h4-5,10,14,16,18H,2-3,6-9H2,1H3;2*1H/t14-;;/m1../s1
InChIKeyMWZRPFGTZFUUSL-FMOMHUKBSA-N
XLogP3.74
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.16
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-3-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171276571
4-bromo-3-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171309008
4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171163907
1-[(1R)-1-(2-bromo-5-fluorophenyl)butyl]piperazine
CID 171169151
3-fluoro-4-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171273298
4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171302620
4-bromo-3-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol
CID 171179142
4-nitro-3-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171278453
2,4-dibromo-6-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171272164
1-[(1R)-1-(2,5-dibromophenyl)pentyl]piperazine
CID 171308409
1-[(1R)-1-(2-bromo-4-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171287499
6-[(1S)-1-piperazin-1-ylbutyl]naphthalen-2-ol;dihydrochloride
CID 171275163

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The IUPAC name of 4-bromo-3-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride (CID 171289197) is 4-bromo-3-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride.
What is the SMILES notation for 4-bromo-3-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The canonical SMILES for 4-bromo-3-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride is CCC[C@H](c1cc(O)ccc1Br)N1CCNCC1.Cl.Cl.
What is the InChIKey of 4-bromo-3-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The InChIKey is MWZRPFGTZFUUSL-FMOMHUKBSA-N. The full InChI is InChI=1S/C14H21BrN2O.2ClH/c1-2-3-14(17-8-6-16-7-9-17)12-10-11(18)4-5-13(12)15;;/h4-5,10,14,16,18H,2-3,6-9H2,1H3;2*1H/t14-;;/m1../s1.
What are the key properties of 4-bromo-3-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
4-bromo-3-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride has a molecular weight of 386.16 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride is sourced from PubChem (CID 171289197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).