1-[(R)-(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride

C16H24BrCl3N2O — CID 171289486

IUPAC1-[(R)-(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
SMILESCl.Cl.Clc1ccc([C@@H](C2CCOCC2)N2CCNCC2)cc1Br
InChIInChI=1S/C16H22BrClN2O.2ClH/c17-14-11-13(1-2-15(14)18)16(12-3-9-21-10-4-12)20-7-5-19-6-8-20;;/h1-2,11-12,16,19H,3-10H2;2*1H/t16-;;/m1../s1
InChIKeyFXKJJBATVQIJAD-GGMCWBHBSA-N
MW446.64 g/mol
LogP4.32
Rot. Bonds3

About 1-[(R)-(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride

1-[(R)-(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride (PubChem CID 171289486) has the molecular formula C16H24BrCl3N2O and a molecular weight of 446.64 g/mol. Its IUPAC name is 1-[(R)-(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(R)-(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
PubChem CID171289486
Molecular FormulaC16H24BrCl3N2O
Molecular Weight446.64 g/mol
Exact Mass444.01
IUPAC Name1-[(R)-(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
SMILESCl.Cl.Clc1ccc([C@@H](C2CCOCC2)N2CCNCC2)cc1Br
InChIInChI=1S/C16H22BrClN2O.2ClH/c17-14-11-13(1-2-15(14)18)16(12-3-9-21-10-4-12)20-7-5-19-6-8-20;;/h1-2,11-12,16,19H,3-10H2;2*1H/t16-;;/m1../s1
InChIKeyFXKJJBATVQIJAD-GGMCWBHBSA-N
XLogP4.32
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(S)-cyclopentyl-(3,4-dibromophenyl)methyl]piperazine;dihydrochloride
CID 171283648
1-[(S)-cyclopentyl-(3,4-dichlorophenyl)methyl]piperazine;dihydrochloride
CID 171274925
1-[(R)-1,3-benzodioxol-5-yl(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171297107
3-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171272818
1-[(S)-cyclohexyl-(3,4-dibromophenyl)methyl]piperazine;dihydrochloride
CID 171283650
1-[(R)-cyclohexyl-(3,4-dibromophenyl)methyl]piperazine;dihydrochloride
CID 171296270
1-[(R)-cyclohexyl-(3,4-dichlorophenyl)methyl]piperazine;dihydrochloride
CID 171287555
1-[(R)-2,3-dihydro-1-benzofuran-5-yl(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171288374
1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171289453
1-[(S)-(5-chlorofuran-2-yl)-(oxan-4-yl)methyl]piperazine
CID 171282481
1-[(R)-(3,5-dimethylphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171288161
1-[(R)-[4-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171290879

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(R)-(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride (CID 171289486) is 1-[(R)-(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(R)-(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(R)-(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride is Cl.Cl.Clc1ccc([C@@H](C2CCOCC2)N2CCNCC2)cc1Br.
What is the InChIKey of 1-[(R)-(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The InChIKey is FXKJJBATVQIJAD-GGMCWBHBSA-N. The full InChI is InChI=1S/C16H22BrClN2O.2ClH/c17-14-11-13(1-2-15(14)18)16(12-3-9-21-10-4-12)20-7-5-19-6-8-20;;/h1-2,11-12,16,19H,3-10H2;2*1H/t16-;;/m1../s1.
What are the key properties of 1-[(R)-(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
1-[(R)-(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride has a molecular weight of 446.64 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171289486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).