2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride

C12H18BrCl3N2O — CID 171298156

IUPAC2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESC[C@@H](c1cc(Cl)cc(Br)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C12H16BrClN2O.2ClH/c1-8(16-4-2-15-3-5-16)10-6-9(14)7-11(13)12(10)17;;/h6-8,15,17H,2-5H2,1H3;2*1H/t8-;;/m0../s1
InChIKeyDBLDJLUNAQCCNN-JZGIKJSDSA-N
MW392.55 g/mol
LogP3.62
Rot. Bonds2

About 2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride

2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride (PubChem CID 171298156) has the molecular formula C12H18BrCl3N2O and a molecular weight of 392.55 g/mol. Its IUPAC name is 2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride
PubChem CID171298156
Molecular FormulaC12H18BrCl3N2O
Molecular Weight392.55 g/mol
Exact Mass389.97
IUPAC Name2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESC[C@@H](c1cc(Cl)cc(Br)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C12H16BrClN2O.2ClH/c1-8(16-4-2-15-3-5-16)10-6-9(14)7-11(13)12(10)17;;/h6-8,15,17H,2-5H2,1H3;2*1H/t8-;;/m0../s1
InChIKeyDBLDJLUNAQCCNN-JZGIKJSDSA-N
XLogP3.62
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride 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-bromo-4-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol
CID 171298115
1-[(1R)-1-(2-bromo-5-chlorophenyl)ethyl]piperazine;dihydrochloride
CID 171289338
2-bromo-4-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171298165
2-bromo-4-chloro-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171300644
2-bromo-4-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171294926
2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171298167
2-bromo-6-[(1S)-1-piperazin-1-ylethyl]phenol
CID 131473200
3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171300155
2-chloro-3-fluoro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171300275
3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171300154
2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol
CID 171297795
4-bromo-2-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171295805

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The IUPAC name of 2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride (CID 171298156) is 2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride.
What is the SMILES notation for 2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The canonical SMILES for 2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride is C[C@@H](c1cc(Cl)cc(Br)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The InChIKey is DBLDJLUNAQCCNN-JZGIKJSDSA-N. The full InChI is InChI=1S/C12H16BrClN2O.2ClH/c1-8(16-4-2-15-3-5-16)10-6-9(14)7-11(13)12(10)17;;/h6-8,15,17H,2-5H2,1H3;2*1H/t8-;;/m0../s1.
What are the key properties of 2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride?
2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride has a molecular weight of 392.55 g/mol, XLogP of 3.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride is sourced from PubChem (CID 171298156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).