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

C13H18BrCl3N2O — CID 171300759

IUPAC2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
SMILESC=C[C@H](c1ccc(Cl)c(Br)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H16BrClN2O.2ClH/c1-2-11(17-7-5-16-6-8-17)9-3-4-10(15)12(14)13(9)18;;/h2-4,11,16,18H,1,5-8H2;2*1H/t11-;;/m1../s1
InChIKeyKTWWHQBPQQKFGQ-NVJADKKVSA-N
MW404.56 g/mol
LogP3.78
Rot. Bonds3

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

2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride (PubChem CID 171300759) has the molecular formula C13H18BrCl3N2O and a molecular weight of 404.56 g/mol. Its IUPAC name is 2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
PubChem CID171300759
Molecular FormulaC13H18BrCl3N2O
Molecular Weight404.56 g/mol
Exact Mass401.97
IUPAC Name2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
SMILESC=C[C@H](c1ccc(Cl)c(Br)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H16BrClN2O.2ClH/c1-2-11(17-7-5-16-6-8-17)9-3-4-10(15)12(14)13(9)18;;/h2-4,11,16,18H,1,5-8H2;2*1H/t11-;;/m1../s1
InChIKeyKTWWHQBPQQKFGQ-NVJADKKVSA-N
XLogP3.78
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171297800
2-bromo-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171288588
2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171300763
2,4-dichloro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171272180
2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol
CID 171300762
1-[(1R)-1-(2-chlorophenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171294072
2-bromo-3-chloro-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171300773
2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171298308
2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300783
1-[(1R)-1-(2-bromo-4-chlorophenyl)prop-2-enyl]piperazine
CID 171289378
2,3-difluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol
CID 171297559
2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171298313

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
The IUPAC name of 2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride (CID 171300759) is 2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride.
What is the SMILES notation for 2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
The canonical SMILES for 2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride is C=C[C@H](c1ccc(Cl)c(Br)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
The InChIKey is KTWWHQBPQQKFGQ-NVJADKKVSA-N. The full InChI is InChI=1S/C13H16BrClN2O.2ClH/c1-2-11(17-7-5-16-6-8-17)9-3-4-10(15)12(14)13(9)18;;/h2-4,11,16,18H,1,5-8H2;2*1H/t11-;;/m1../s1.
What are the key properties of 2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride has a molecular weight of 404.56 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride is sourced from PubChem (CID 171300759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).