5-bromo-2-[(1R)-1-piperazin-1-ylhexyl]phenol

C16H25BrN2O — CID 171307789

IUPAC5-bromo-2-[(1R)-1-piperazin-1-ylhexyl]phenol
SMILESCCCCC[C@H](c1ccc(Br)cc1O)N1CCNCC1
InChIInChI=1S/C16H25BrN2O/c1-2-3-4-5-15(19-10-8-18-9-11-19)14-7-6-13(17)12-16(14)20/h6-7,12,15,18,20H,2-5,8-11H2,1H3/t15-/m1/s1
InChIKeyNDAKMJIONGBJNH-OAHLLOKOSA-N
MW341.29 g/mol
LogP3.68
Rot. Bonds6

About 5-bromo-2-[(1R)-1-piperazin-1-ylhexyl]phenol

5-bromo-2-[(1R)-1-piperazin-1-ylhexyl]phenol (PubChem CID 171307789) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is 5-bromo-2-[(1R)-1-piperazin-1-ylhexyl]phenol.

Molecular Properties

Compound Name5-bromo-2-[(1R)-1-piperazin-1-ylhexyl]phenol
PubChem CID171307789
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC Name5-bromo-2-[(1R)-1-piperazin-1-ylhexyl]phenol
SMILESCCCCC[C@H](c1ccc(Br)cc1O)N1CCNCC1
InChIInChI=1S/C16H25BrN2O/c1-2-3-4-5-15(19-10-8-18-9-11-19)14-7-6-13(17)12-16(14)20/h6-7,12,15,18,20H,2-5,8-11H2,1H3/t15-/m1/s1
InChIKeyNDAKMJIONGBJNH-OAHLLOKOSA-N
XLogP3.68
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[(1S)-1-piperazin-1-ylhexyl]phenol
CID 171309087
5-methyl-2-[(1R)-1-piperazin-1-ylhexyl]phenol
CID 171308211
5-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171310144
4-[(1S)-1-piperazin-1-ylpentyl]benzene-1,3-diol;dihydrochloride
CID 171308726
2-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307505
1-[(1S)-1-(5-bromo-2-chlorophenyl)hexyl]piperazine;dihydrochloride
CID 171309040
5-bromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171181875
5-bromo-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171164499
5-(diethylamino)-2-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171308548
5-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171290060
1-[(1R)-1-(2,5-dibromophenyl)pentyl]piperazine
CID 171308409
5-bromo-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171277414

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(1R)-1-piperazin-1-ylhexyl]phenol?
The IUPAC name of 5-bromo-2-[(1R)-1-piperazin-1-ylhexyl]phenol (CID 171307789) is 5-bromo-2-[(1R)-1-piperazin-1-ylhexyl]phenol.
What is the SMILES notation for 5-bromo-2-[(1R)-1-piperazin-1-ylhexyl]phenol?
The canonical SMILES for 5-bromo-2-[(1R)-1-piperazin-1-ylhexyl]phenol is CCCCC[C@H](c1ccc(Br)cc1O)N1CCNCC1.
What is the InChIKey of 5-bromo-2-[(1R)-1-piperazin-1-ylhexyl]phenol?
The InChIKey is NDAKMJIONGBJNH-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-2-3-4-5-15(19-10-8-18-9-11-19)14-7-6-13(17)12-16(14)20/h6-7,12,15,18,20H,2-5,8-11H2,1H3/t15-/m1/s1.
What are the key properties of 5-bromo-2-[(1R)-1-piperazin-1-ylhexyl]phenol?
5-bromo-2-[(1R)-1-piperazin-1-ylhexyl]phenol has a molecular weight of 341.29 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(1R)-1-piperazin-1-ylhexyl]phenol is sourced from PubChem (CID 171307789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).