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

C12H17BrN2O2 — CID 171182884

IUPAC4-bromo-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol
SMILESOC[C@H](c1cc(Br)ccc1O)N1CCNCC1
InChIInChI=1S/C12H17BrN2O2/c13-9-1-2-12(17)10(7-9)11(8-16)15-5-3-14-4-6-15/h1-2,7,11,14,16-17H,3-6,8H2/t11-/m1/s1
InChIKeyIMHQKWYDXGTYDN-LLVKDONJSA-N
MW301.18 g/mol
LogP1.09
Rot. Bonds3

About 4-bromo-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol

4-bromo-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol (PubChem CID 171182884) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 4-bromo-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol
PubChem CID171182884
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name4-bromo-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol
SMILESOC[C@H](c1cc(Br)ccc1O)N1CCNCC1
InChIInChI=1S/C12H17BrN2O2/c13-9-1-2-12(17)10(7-9)11(8-16)15-5-3-14-4-6-15/h1-2,7,11,14,16-17H,3-6,8H2/t11-/m1/s1
InChIKeyIMHQKWYDXGTYDN-LLVKDONJSA-N
XLogP1.09
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]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-2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171178336
4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171285515
4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171285516
4-bromo-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171272893
4-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171272892
5-bromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171181875
4-bromo-2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol
CID 171285517
5-bromo-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171277414
4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171174978
5-bromo-2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171179438
4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171285491
(3S)-3-(4-bromo-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306047

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol?
The IUPAC name of 4-bromo-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol (CID 171182884) is 4-bromo-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol.
What is the SMILES notation for 4-bromo-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol?
The canonical SMILES for 4-bromo-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol is OC[C@H](c1cc(Br)ccc1O)N1CCNCC1.
What is the InChIKey of 4-bromo-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol?
The InChIKey is IMHQKWYDXGTYDN-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c13-9-1-2-12(17)10(7-9)11(8-16)15-5-3-14-4-6-15/h1-2,7,11,14,16-17H,3-6,8H2/t11-/m1/s1.
What are the key properties of 4-bromo-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol?
4-bromo-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol has a molecular weight of 301.18 g/mol, XLogP of 1.09, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol is sourced from PubChem (CID 171182884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).