2,4,6-tribromo-3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride

C15H23Br3Cl2N2O — CID 171304941

IUPAC2,4,6-tribromo-3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCCC(C)[C@H](c1c(Br)cc(Br)c(O)c1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21Br3N2O.2ClH/c1-3-9(2)14(20-6-4-19-5-7-20)12-10(16)8-11(17)15(21)13(12)18;;/h8-9,14,19,21H,3-7H2,1-2H3;2*1H/t9?,14-;;/m1../s1
InChIKeyFWXVCMFFQRJVSB-IHFNBVMCSA-N
MW557.98 g/mol
LogP5.52
Rot. Bonds4

About 2,4,6-tribromo-3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride

2,4,6-tribromo-3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride (PubChem CID 171304941) has the molecular formula C15H23Br3Cl2N2O and a molecular weight of 557.98 g/mol. Its IUPAC name is 2,4,6-tribromo-3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2,4,6-tribromo-3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
PubChem CID171304941
Molecular FormulaC15H23Br3Cl2N2O
Molecular Weight557.98 g/mol
Exact Mass553.87
IUPAC Name2,4,6-tribromo-3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCCC(C)[C@H](c1c(Br)cc(Br)c(O)c1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21Br3N2O.2ClH/c1-3-9(2)14(20-6-4-19-5-7-20)12-10(16)8-11(17)15(21)13(12)18;;/h8-9,14,19,21H,3-7H2,1-2H3;2*1H/t9?,14-;;/m1../s1
InChIKeyFWXVCMFFQRJVSB-IHFNBVMCSA-N
XLogP5.52
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.98
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,4,6-tribromo-3-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171309768
2,6-dimethyl-4-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171304539
1-[(1S)-1-(3,4-dibromophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305673
2,6-dimethoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171305069
2,4,6-tribromo-3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol
CID 171183281
3,5-dimethoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171305381
2,4,6-tribromo-3-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol
CID 171296846
2,4,6-tribromo-3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171173303
1-[(1S)-2-methyl-1-(2,4,6-trifluorophenyl)butyl]piperazine;dihydrochloride
CID 171305299
1-[(1R)-1-(4,5-dibromothiophen-2-yl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304911
1-[(1S)-1-(2-bromo-5-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305297
1-[(1R)-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;dihydrochloride
CID 171304731

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tribromo-3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The IUPAC name of 2,4,6-tribromo-3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride (CID 171304941) is 2,4,6-tribromo-3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride.
What is the SMILES notation for 2,4,6-tribromo-3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The canonical SMILES for 2,4,6-tribromo-3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride is CCC(C)[C@H](c1c(Br)cc(Br)c(O)c1Br)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2,4,6-tribromo-3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The InChIKey is FWXVCMFFQRJVSB-IHFNBVMCSA-N. The full InChI is InChI=1S/C15H21Br3N2O.2ClH/c1-3-9(2)14(20-6-4-19-5-7-20)12-10(16)8-11(17)15(21)13(12)18;;/h8-9,14,19,21H,3-7H2,1-2H3;2*1H/t9?,14-;;/m1../s1.
What are the key properties of 2,4,6-tribromo-3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
2,4,6-tribromo-3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride has a molecular weight of 557.98 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tribromo-3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride is sourced from PubChem (CID 171304941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).