4-bromo-2-chloro-6-[(1S)-1-piperazin-1-ylbutyl]phenol

C14H20BrClN2O — CID 171297743

IUPAC4-bromo-2-chloro-6-[(1S)-1-piperazin-1-ylbutyl]phenol
SMILESCCC[C@@H](c1cc(Br)cc(Cl)c1O)N1CCNCC1
InChIInChI=1S/C14H20BrClN2O/c1-2-3-13(18-6-4-17-5-7-18)11-8-10(15)9-12(16)14(11)19/h8-9,13,17,19H,2-7H2,1H3/t13-/m0/s1
InChIKeyJPWOLLORAPUKJZ-ZDUSSCGKSA-N
MW347.68 g/mol
LogP3.55
Rot. Bonds4

About 4-bromo-2-chloro-6-[(1S)-1-piperazin-1-ylbutyl]phenol

4-bromo-2-chloro-6-[(1S)-1-piperazin-1-ylbutyl]phenol (PubChem CID 171297743) has the molecular formula C14H20BrClN2O and a molecular weight of 347.68 g/mol. Its IUPAC name is 4-bromo-2-chloro-6-[(1S)-1-piperazin-1-ylbutyl]phenol.

Molecular Properties

Compound Name4-bromo-2-chloro-6-[(1S)-1-piperazin-1-ylbutyl]phenol
PubChem CID171297743
Molecular FormulaC14H20BrClN2O
Molecular Weight347.68 g/mol
Exact Mass346.04
IUPAC Name4-bromo-2-chloro-6-[(1S)-1-piperazin-1-ylbutyl]phenol
SMILESCCC[C@@H](c1cc(Br)cc(Cl)c1O)N1CCNCC1
InChIInChI=1S/C14H20BrClN2O/c1-2-3-13(18-6-4-17-5-7-18)11-8-10(15)9-12(16)14(11)19/h8-9,13,17,19H,2-7H2,1H3/t13-/m0/s1
InChIKeyJPWOLLORAPUKJZ-ZDUSSCGKSA-N
XLogP3.55
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.68
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-2-chloro-6-[(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

2,4-dibromo-6-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171272164
4-bromo-2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171297725
4-bromo-2-chloro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171300233
2,4-dichloro-6-[(1S)-1-piperazin-1-ylpentyl]phenol
CID 171308533
2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300783
4-bromo-2-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol
CID 171300202
3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171297703
2-bromo-4-fluoro-6-[(1R)-1-piperazin-1-ylbutyl]phenol
CID 171300622
3-bromo-4-hydroxy-5-[(1S)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride
CID 171298863
1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butyl]piperazine
CID 171164555
1-[(1S)-1-(5-bromo-2-chlorophenyl)pentyl]piperazine
CID 171309037
4-bromo-3-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171276571

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-6-[(1S)-1-piperazin-1-ylbutyl]phenol?
The IUPAC name of 4-bromo-2-chloro-6-[(1S)-1-piperazin-1-ylbutyl]phenol (CID 171297743) is 4-bromo-2-chloro-6-[(1S)-1-piperazin-1-ylbutyl]phenol.
What is the SMILES notation for 4-bromo-2-chloro-6-[(1S)-1-piperazin-1-ylbutyl]phenol?
The canonical SMILES for 4-bromo-2-chloro-6-[(1S)-1-piperazin-1-ylbutyl]phenol is CCC[C@@H](c1cc(Br)cc(Cl)c1O)N1CCNCC1.
What is the InChIKey of 4-bromo-2-chloro-6-[(1S)-1-piperazin-1-ylbutyl]phenol?
The InChIKey is JPWOLLORAPUKJZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20BrClN2O/c1-2-3-13(18-6-4-17-5-7-18)11-8-10(15)9-12(16)14(11)19/h8-9,13,17,19H,2-7H2,1H3/t13-/m0/s1.
What are the key properties of 4-bromo-2-chloro-6-[(1S)-1-piperazin-1-ylbutyl]phenol?
4-bromo-2-chloro-6-[(1S)-1-piperazin-1-ylbutyl]phenol has a molecular weight of 347.68 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-6-[(1S)-1-piperazin-1-ylbutyl]phenol is sourced from PubChem (CID 171297743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).