2-bromo-6-[(1S)-1-piperazin-1-ylethyl]phenol

C12H17BrN2O — CID 131473200

IUPAC2-bromo-6-[(1S)-1-piperazin-1-ylethyl]phenol
SMILESC[C@@H](c1cccc(Br)c1O)N1CCNCC1
InChIInChI=1S/C12H17BrN2O/c1-9(15-7-5-14-6-8-15)10-3-2-4-11(13)12(10)16/h2-4,9,14,16H,5-8H2,1H3/t9-/m0/s1
InChIKeyVSJJZBNXQFTAPQ-VIFPVBQESA-N
MW285.18 g/mol
LogP2.12
Rot. Bonds2

About 2-bromo-6-[(1S)-1-piperazin-1-ylethyl]phenol

2-bromo-6-[(1S)-1-piperazin-1-ylethyl]phenol (PubChem CID 131473200) has the molecular formula C12H17BrN2O and a molecular weight of 285.18 g/mol. Its IUPAC name is 2-bromo-6-[(1S)-1-piperazin-1-ylethyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[(1S)-1-piperazin-1-ylethyl]phenol
PubChem CID131473200
Molecular FormulaC12H17BrN2O
Molecular Weight285.18 g/mol
Exact Mass284.05
IUPAC Name2-bromo-6-[(1S)-1-piperazin-1-ylethyl]phenol
SMILESC[C@@H](c1cccc(Br)c1O)N1CCNCC1
InChIInChI=1S/C12H17BrN2O/c1-9(15-7-5-14-6-8-15)10-3-2-4-11(13)12(10)16/h2-4,9,14,16H,5-8H2,1H3/t9-/m0/s1
InChIKeyVSJJZBNXQFTAPQ-VIFPVBQESA-N
XLogP2.12
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 52.12
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

2-bromo-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171181780
2-ethyl-6-(1-piperazin-1-ylethyl)phenol
CID 83896226
2-bromo-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171288588
2-bromo-4-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol
CID 171298115
2-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol
CID 171275973
2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171298156
2-bromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171303524
2-bromo-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171163741
1-[(1R)-1-(2-bromo-3-pyridinyl)ethyl]piperazine;dihydrochloride
CID 171289099
2-bromo-4-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171294926
1-[(1S)-1-(2-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171280303
1-[(1S)-1-(2,3-dichlorophenyl)ethyl]piperazine;dihydrochloride
CID 171277279

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(1S)-1-piperazin-1-ylethyl]phenol?
The IUPAC name of 2-bromo-6-[(1S)-1-piperazin-1-ylethyl]phenol (CID 131473200) is 2-bromo-6-[(1S)-1-piperazin-1-ylethyl]phenol.
What is the SMILES notation for 2-bromo-6-[(1S)-1-piperazin-1-ylethyl]phenol?
The canonical SMILES for 2-bromo-6-[(1S)-1-piperazin-1-ylethyl]phenol is C[C@@H](c1cccc(Br)c1O)N1CCNCC1.
What is the InChIKey of 2-bromo-6-[(1S)-1-piperazin-1-ylethyl]phenol?
The InChIKey is VSJJZBNXQFTAPQ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17BrN2O/c1-9(15-7-5-14-6-8-15)10-3-2-4-11(13)12(10)16/h2-4,9,14,16H,5-8H2,1H3/t9-/m0/s1.
What are the key properties of 2-bromo-6-[(1S)-1-piperazin-1-ylethyl]phenol?
2-bromo-6-[(1S)-1-piperazin-1-ylethyl]phenol has a molecular weight of 285.18 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(1S)-1-piperazin-1-ylethyl]phenol is sourced from PubChem (CID 131473200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).