4-bromo-2-methyl-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol

C16H23BrN2O — CID 171300750

IUPAC4-bromo-2-methyl-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
SMILESC=CCC[C@H](c1cc(Br)cc(C)c1O)N1CCNCC1
InChIInChI=1S/C16H23BrN2O/c1-3-4-5-15(19-8-6-18-7-9-19)14-11-13(17)10-12(2)16(14)20/h3,10-11,15,18,20H,1,4-9H2,2H3/t15-/m1/s1
InChIKeyCGFIPYIVZVPURY-OAHLLOKOSA-N
MW339.28 g/mol
LogP3.38
Rot. Bonds5

About 4-bromo-2-methyl-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol

4-bromo-2-methyl-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol (PubChem CID 171300750) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 4-bromo-2-methyl-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol.

Molecular Properties

Compound Name4-bromo-2-methyl-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
PubChem CID171300750
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name4-bromo-2-methyl-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
SMILESC=CCC[C@H](c1cc(Br)cc(C)c1O)N1CCNCC1
InChIInChI=1S/C16H23BrN2O/c1-3-4-5-15(19-8-6-18-7-9-19)14-11-13(17)10-12(2)16(14)20/h3,10-11,15,18,20H,1,4-9H2,2H3/t15-/m1/s1
InChIKeyCGFIPYIVZVPURY-OAHLLOKOSA-N
XLogP3.38
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,4-dibromo-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171284800
4-chloro-2-methyl-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171295975
4-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171272892
2-bromo-4-methoxy-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171301231
2-bromo-4-fluoro-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171300630
2-fluoro-4-methyl-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171298231
4-bromo-3,5-dimethyl-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171301191
1-[(1R)-1-(2,5-dibromophenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171296249
1-[(1R)-1-(2,4-dimethylphenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171294885
1-[(1R)-1-(2,4,6-trimethylphenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171290601
1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)pent-4-enyl]piperazine
CID 171288951
2-amino-4-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171298391

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol?
The IUPAC name of 4-bromo-2-methyl-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol (CID 171300750) is 4-bromo-2-methyl-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol.
What is the SMILES notation for 4-bromo-2-methyl-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol?
The canonical SMILES for 4-bromo-2-methyl-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol is C=CCC[C@H](c1cc(Br)cc(C)c1O)N1CCNCC1.
What is the InChIKey of 4-bromo-2-methyl-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol?
The InChIKey is CGFIPYIVZVPURY-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-3-4-5-15(19-8-6-18-7-9-19)14-11-13(17)10-12(2)16(14)20/h3,10-11,15,18,20H,1,4-9H2,2H3/t15-/m1/s1.
What are the key properties of 4-bromo-2-methyl-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol?
4-bromo-2-methyl-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol has a molecular weight of 339.28 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol is sourced from PubChem (CID 171300750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).