4-bromo-3-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride

C16H27BrCl2N2O — CID 171309008

IUPAC4-bromo-3-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
SMILESCCCCC[C@@H](c1cc(O)ccc1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H25BrN2O.2ClH/c1-2-3-4-5-16(19-10-8-18-9-11-19)14-12-13(20)6-7-15(14)17;;/h6-7,12,16,18,20H,2-5,8-11H2,1H3;2*1H/t16-;;/m0../s1
InChIKeyPAPVJAZTCVTDJA-SQKCAUCHSA-N
MW414.22 g/mol
LogP4.52
Rot. Bonds6

About 4-bromo-3-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride

4-bromo-3-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride (PubChem CID 171309008) has the molecular formula C16H27BrCl2N2O and a molecular weight of 414.22 g/mol. Its IUPAC name is 4-bromo-3-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride.

Molecular Properties

Compound Name4-bromo-3-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
PubChem CID171309008
Molecular FormulaC16H27BrCl2N2O
Molecular Weight414.22 g/mol
Exact Mass412.07
IUPAC Name4-bromo-3-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
SMILESCCCCC[C@@H](c1cc(O)ccc1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H25BrN2O.2ClH/c1-2-3-4-5-16(19-10-8-18-9-11-19)14-12-13(20)6-7-15(14)17;;/h6-7,12,16,18,20H,2-5,8-11H2,1H3;2*1H/t16-;;/m0../s1
InChIKeyPAPVJAZTCVTDJA-SQKCAUCHSA-N
XLogP4.52
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.22
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-3-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171289197
4-bromo-3-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171276571
1-[(1R)-1-(2-bromo-5-fluorophenyl)hexyl]piperazine;dihydrochloride
CID 171307633
1-[(1R)-1-(2,5-dibromophenyl)pentyl]piperazine
CID 171308409
4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171163907
4-[(1S)-1-piperazin-1-ylpentyl]benzene-1,3-diol;dihydrochloride
CID 171308726
1-[(1S)-1-(2-bromo-5-fluorophenyl)pentyl]piperazine
CID 171163752
3-fluoro-4-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171308647
5-bromo-2-[(1R)-1-piperazin-1-ylhexyl]phenol
CID 171307789
5-bromo-2-[(1S)-1-piperazin-1-ylhexyl]phenol
CID 171309087
1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride
CID 171309239
2-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307505

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride?
The IUPAC name of 4-bromo-3-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride (CID 171309008) is 4-bromo-3-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride.
What is the SMILES notation for 4-bromo-3-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride?
The canonical SMILES for 4-bromo-3-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride is CCCCC[C@@H](c1cc(O)ccc1Br)N1CCNCC1.Cl.Cl.
What is the InChIKey of 4-bromo-3-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride?
The InChIKey is PAPVJAZTCVTDJA-SQKCAUCHSA-N. The full InChI is InChI=1S/C16H25BrN2O.2ClH/c1-2-3-4-5-16(19-10-8-18-9-11-19)14-12-13(20)6-7-15(14)17;;/h6-7,12,16,18,20H,2-5,8-11H2,1H3;2*1H/t16-;;/m0../s1.
What are the key properties of 4-bromo-3-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride?
4-bromo-3-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride has a molecular weight of 414.22 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride is sourced from PubChem (CID 171309008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).