2,4-dibromo-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol

C15H22Br2N2O — CID 171272167

IUPAC2,4-dibromo-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
SMILESCC(C)C[C@@H](c1cc(Br)cc(Br)c1O)N1CCNCC1
InChIInChI=1S/C15H22Br2N2O/c1-10(2)7-14(19-5-3-18-4-6-19)12-8-11(16)9-13(17)15(12)20/h8-10,14,18,20H,3-7H2,1-2H3/t14-/m0/s1
InChIKeyDDFYVZVCWXSWLC-AWEZNQCLSA-N
MW406.16 g/mol
LogP3.91
Rot. Bonds4

About 2,4-dibromo-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol

2,4-dibromo-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol (PubChem CID 171272167) has the molecular formula C15H22Br2N2O and a molecular weight of 406.16 g/mol. Its IUPAC name is 2,4-dibromo-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol.

Molecular Properties

Compound Name2,4-dibromo-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
PubChem CID171272167
Molecular FormulaC15H22Br2N2O
Molecular Weight406.16 g/mol
Exact Mass404.01
IUPAC Name2,4-dibromo-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
SMILESCC(C)C[C@@H](c1cc(Br)cc(Br)c1O)N1CCNCC1
InChIInChI=1S/C15H22Br2N2O/c1-10(2)7-14(19-5-3-18-4-6-19)12-8-11(16)9-13(17)15(12)20/h8-10,14,18,20H,3-7H2,1-2H3/t14-/m0/s1
InChIKeyDDFYVZVCWXSWLC-AWEZNQCLSA-N
XLogP3.91
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.16
LogP ≤ 53.91
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-4-hydroxy-5-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile
CID 171298866
2,4-dibromo-6-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171272164
4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171285515
4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171285516
2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171167989
5-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171290060
2,4-dibromo-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171284800
1-[(1R)-1-(2-bromo-4-methylphenyl)-3-methylbutyl]piperazine
CID 171288132
1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171164572
2-fluoro-4-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171298227
1-[(1S)-1-(5-bromo-2-chlorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171276906
1-[(1R)-1-(2-bromophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171285088

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol?
The IUPAC name of 2,4-dibromo-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol (CID 171272167) is 2,4-dibromo-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol.
What is the SMILES notation for 2,4-dibromo-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol?
The canonical SMILES for 2,4-dibromo-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol is CC(C)C[C@@H](c1cc(Br)cc(Br)c1O)N1CCNCC1.
What is the InChIKey of 2,4-dibromo-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol?
The InChIKey is DDFYVZVCWXSWLC-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22Br2N2O/c1-10(2)7-14(19-5-3-18-4-6-19)12-8-11(16)9-13(17)15(12)20/h8-10,14,18,20H,3-7H2,1-2H3/t14-/m0/s1.
What are the key properties of 2,4-dibromo-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol?
2,4-dibromo-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol has a molecular weight of 406.16 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol is sourced from PubChem (CID 171272167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).