3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride

C12H18BrCl3N2O — CID 171300155

IUPAC3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESC[C@H](c1c(Br)ccc(Cl)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C12H16BrClN2O.2ClH/c1-8(16-6-4-15-5-7-16)11-9(13)2-3-10(14)12(11)17;;/h2-3,8,15,17H,4-7H2,1H3;2*1H/t8-;;/m1../s1
InChIKeyBLOCQHFVLRUCRQ-YCBDHFTFSA-N
MW392.55 g/mol
LogP3.62
Rot. Bonds2

About 3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride

3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride (PubChem CID 171300155) has the molecular formula C12H18BrCl3N2O and a molecular weight of 392.55 g/mol. Its IUPAC name is 3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride.

Molecular Properties

Compound Name3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
PubChem CID171300155
Molecular FormulaC12H18BrCl3N2O
Molecular Weight392.55 g/mol
Exact Mass389.97
IUPAC Name3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESC[C@H](c1c(Br)ccc(Cl)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C12H16BrClN2O.2ClH/c1-8(16-6-4-15-5-7-16)11-9(13)2-3-10(14)12(11)17;;/h2-3,8,15,17H,4-7H2,1H3;2*1H/t8-;;/m1../s1
InChIKeyBLOCQHFVLRUCRQ-YCBDHFTFSA-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'}

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Related Compounds

3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171300154
3-bromo-6-fluoro-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171299955
3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171297703
3-bromo-6-chloro-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171297681
3-bromo-6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]phenol
CID 171297705
3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171297712
6-bromo-3-chloro-2-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171297438
1-[(1R)-1-(2,3,6-trichlorophenyl)ethyl]piperazine
CID 171294593
6-bromo-3-chloro-2-[(1R)-1-piperazin-1-ylpropyl]phenol
CID 171299916
2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171298156
1-[(1R)-1-(2-bromo-5-chlorophenyl)ethyl]piperazine;dihydrochloride
CID 171289338
2-bromo-6-[(1S)-1-piperazin-1-ylethyl]phenol
CID 131473200

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The IUPAC name of 3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride (CID 171300155) is 3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride.
What is the SMILES notation for 3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The canonical SMILES for 3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride is C[C@H](c1c(Br)ccc(Cl)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The InChIKey is BLOCQHFVLRUCRQ-YCBDHFTFSA-N. The full InChI is InChI=1S/C12H16BrClN2O.2ClH/c1-8(16-6-4-15-5-7-16)11-9(13)2-3-10(14)12(11)17;;/h2-3,8,15,17H,4-7H2,1H3;2*1H/t8-;;/m1../s1.
What are the key properties of 3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride?
3-bromo-6-chloro-2-[(1R)-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 3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride is sourced from PubChem (CID 171300155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).