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

C14H22Br2Cl2N2O — CID 171272164

IUPAC2,4-dibromo-6-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCCC[C@@H](c1cc(Br)cc(Br)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H20Br2N2O.2ClH/c1-2-3-13(18-6-4-17-5-7-18)11-8-10(15)9-12(16)14(11)19;;/h8-9,13,17,19H,2-7H2,1H3;2*1H/t13-;;/m0../s1
InChIKeyMEGSZXCQSHXEMF-GXKRWWSZSA-N
MW465.06 g/mol
LogP4.51
Rot. Bonds4

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

2,4-dibromo-6-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride (PubChem CID 171272164) has the molecular formula C14H22Br2Cl2N2O and a molecular weight of 465.06 g/mol. Its IUPAC name is 2,4-dibromo-6-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2,4-dibromo-6-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
PubChem CID171272164
Molecular FormulaC14H22Br2Cl2N2O
Molecular Weight465.06 g/mol
Exact Mass461.95
IUPAC Name2,4-dibromo-6-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCCC[C@@H](c1cc(Br)cc(Br)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H20Br2N2O.2ClH/c1-2-3-13(18-6-4-17-5-7-18)11-8-10(15)9-12(16)14(11)19;;/h8-9,13,17,19H,2-7H2,1H3;2*1H/t13-;;/m0../s1
InChIKeyMEGSZXCQSHXEMF-GXKRWWSZSA-N
XLogP4.51
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.06
LogP ≤ 54.51
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)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride
CID 171298863
2-bromo-4-fluoro-6-[(1R)-1-piperazin-1-ylbutyl]phenol
CID 171300622
4-bromo-2-chloro-6-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171297743
2,4-dibromo-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171284800
2,4-dibromo-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171272167
2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171167989
4-bromo-3-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171289197
4-bromo-3-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171276571
2,4-dibromo-6-[(1R)-1-piperazin-1-ylpentyl]aniline;dihydrochloride
CID 171307375
1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butyl]piperazine
CID 171164555
1-[(1S)-1-(2-bromo-4-methylphenyl)butyl]piperazine
CID 171275500
4-bromo-2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol;hydrochloride
CID 171167280

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The IUPAC name of 2,4-dibromo-6-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride (CID 171272164) is 2,4-dibromo-6-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride.
What is the SMILES notation for 2,4-dibromo-6-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The canonical SMILES for 2,4-dibromo-6-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride is CCC[C@@H](c1cc(Br)cc(Br)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2,4-dibromo-6-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The InChIKey is MEGSZXCQSHXEMF-GXKRWWSZSA-N. The full InChI is InChI=1S/C14H20Br2N2O.2ClH/c1-2-3-13(18-6-4-17-5-7-18)11-8-10(15)9-12(16)14(11)19;;/h8-9,13,17,19H,2-7H2,1H3;2*1H/t13-;;/m0../s1.
What are the key properties of 2,4-dibromo-6-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
2,4-dibromo-6-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride has a molecular weight of 465.06 g/mol, XLogP of 4.51, 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)-1-piperazin-1-ylbutyl]phenol;dihydrochloride is sourced from PubChem (CID 171272164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).