4-bromo-3-[(1S)-1-piperazin-1-ylbutyl]phenol

C14H21BrN2O — CID 171276571

IUPAC4-bromo-3-[(1S)-1-piperazin-1-ylbutyl]phenol
SMILESCCC[C@@H](c1cc(O)ccc1Br)N1CCNCC1
InChIInChI=1S/C14H21BrN2O/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/t14-/m0/s1
InChIKeyAMUTVHMFOWPMTM-AWEZNQCLSA-N
MW313.24 g/mol
LogP2.90
Rot. Bonds4

About 4-bromo-3-[(1S)-1-piperazin-1-ylbutyl]phenol

4-bromo-3-[(1S)-1-piperazin-1-ylbutyl]phenol (PubChem CID 171276571) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 4-bromo-3-[(1S)-1-piperazin-1-ylbutyl]phenol.

Molecular Properties

Compound Name4-bromo-3-[(1S)-1-piperazin-1-ylbutyl]phenol
PubChem CID171276571
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name4-bromo-3-[(1S)-1-piperazin-1-ylbutyl]phenol
SMILESCCC[C@@H](c1cc(O)ccc1Br)N1CCNCC1
InChIInChI=1S/C14H21BrN2O/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/t14-/m0/s1
InChIKeyAMUTVHMFOWPMTM-AWEZNQCLSA-N
XLogP2.90
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-bromo-3-[(1S)-1-piperazin-1-ylbutyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-3-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171289197
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
4-bromo-3-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol
CID 171179142
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
1-[(1R)-1-(2,5-dibromophenyl)pentyl]piperazine
CID 171308409
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-[(1S)-1-(2-bromo-4-methylphenyl)butyl]piperazine
CID 171275500
2-bromo-4-fluoro-6-[(1R)-1-piperazin-1-ylbutyl]phenol
CID 171300622

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(1S)-1-piperazin-1-ylbutyl]phenol?
The IUPAC name of 4-bromo-3-[(1S)-1-piperazin-1-ylbutyl]phenol (CID 171276571) is 4-bromo-3-[(1S)-1-piperazin-1-ylbutyl]phenol.
What is the SMILES notation for 4-bromo-3-[(1S)-1-piperazin-1-ylbutyl]phenol?
The canonical SMILES for 4-bromo-3-[(1S)-1-piperazin-1-ylbutyl]phenol is CCC[C@@H](c1cc(O)ccc1Br)N1CCNCC1.
What is the InChIKey of 4-bromo-3-[(1S)-1-piperazin-1-ylbutyl]phenol?
The InChIKey is AMUTVHMFOWPMTM-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H21BrN2O/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/t14-/m0/s1.
What are the key properties of 4-bromo-3-[(1S)-1-piperazin-1-ylbutyl]phenol?
4-bromo-3-[(1S)-1-piperazin-1-ylbutyl]phenol has a molecular weight of 313.24 g/mol, XLogP of 2.90, 4 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-ylbutyl]phenol is sourced from PubChem (CID 171276571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).