2,6-dibromo-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride

C16H26Br2Cl2N2O — CID 171309928

IUPAC2,6-dibromo-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
SMILESCC(C)CC[C@@H](c1cc(Br)c(O)c(Br)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H24Br2N2O.2ClH/c1-11(2)3-4-15(20-7-5-19-6-8-20)12-9-13(17)16(21)14(18)10-12;;/h9-11,15,19,21H,3-8H2,1-2H3;2*1H/t15-;;/m0../s1
InChIKeySXLONRXEYBIFKW-CKUXDGONSA-N
MW493.11 g/mol
LogP5.14
Rot. Bonds5

About 2,6-dibromo-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride

2,6-dibromo-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride (PubChem CID 171309928) has the molecular formula C16H26Br2Cl2N2O and a molecular weight of 493.11 g/mol. Its IUPAC name is 2,6-dibromo-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2,6-dibromo-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
PubChem CID171309928
Molecular FormulaC16H26Br2Cl2N2O
Molecular Weight493.11 g/mol
Exact Mass489.98
IUPAC Name2,6-dibromo-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
SMILESCC(C)CC[C@@H](c1cc(Br)c(O)c(Br)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H24Br2N2O.2ClH/c1-11(2)3-4-15(20-7-5-19-6-8-20)12-9-13(17)16(21)14(18)10-12;;/h9-11,15,19,21H,3-8H2,1-2H3;2*1H/t15-;;/m0../s1
InChIKeySXLONRXEYBIFKW-CKUXDGONSA-N
XLogP5.14
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.11
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-dibromo-4-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol
CID 171310693
2,6-dibromo-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171303377
5-[(1R)-4-methyl-1-piperazin-1-ylpentyl]benzene-1,3-diol
CID 171310689
2,6-dibromo-4-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171182896
2,6-dibromo-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171286553
2,6-ditert-butyl-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol
CID 171309829
1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171310798
1-[(1R)-1-(3-bromophenyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171310660
5-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171310144
2-bromo-6-methoxy-4-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307896
2-bromo-4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride
CID 171278511
2-bromo-6-ethoxy-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171302823

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride?
The IUPAC name of 2,6-dibromo-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride (CID 171309928) is 2,6-dibromo-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride.
What is the SMILES notation for 2,6-dibromo-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride?
The canonical SMILES for 2,6-dibromo-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride is CC(C)CC[C@@H](c1cc(Br)c(O)c(Br)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2,6-dibromo-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride?
The InChIKey is SXLONRXEYBIFKW-CKUXDGONSA-N. The full InChI is InChI=1S/C16H24Br2N2O.2ClH/c1-11(2)3-4-15(20-7-5-19-6-8-20)12-9-13(17)16(21)14(18)10-12;;/h9-11,15,19,21H,3-8H2,1-2H3;2*1H/t15-;;/m0../s1.
What are the key properties of 2,6-dibromo-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride?
2,6-dibromo-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride has a molecular weight of 493.11 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride is sourced from PubChem (CID 171309928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).