3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylbutyl]phenol

C15H23BrN2O — CID 171299902

IUPAC3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylbutyl]phenol
SMILESCCC[C@H](c1c(Br)ccc(C)c1O)N1CCNCC1
InChIInChI=1S/C15H23BrN2O/c1-3-4-13(18-9-7-17-8-10-18)14-12(16)6-5-11(2)15(14)19/h5-6,13,17,19H,3-4,7-10H2,1-2H3/t13-/m1/s1
InChIKeyDKQKFTQXZYWEOZ-CYBMUJFWSA-N
MW327.27 g/mol
LogP3.21
Rot. Bonds4

About 3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylbutyl]phenol

3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylbutyl]phenol (PubChem CID 171299902) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is 3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylbutyl]phenol.

Molecular Properties

Compound Name3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylbutyl]phenol
PubChem CID171299902
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylbutyl]phenol
SMILESCCC[C@H](c1c(Br)ccc(C)c1O)N1CCNCC1
InChIInChI=1S/C15H23BrN2O/c1-3-4-13(18-9-7-17-8-10-18)14-12(16)6-5-11(2)15(14)19/h5-6,13,17,19H,3-4,7-10H2,1-2H3/t13-/m1/s1
InChIKeyDKQKFTQXZYWEOZ-CYBMUJFWSA-N
XLogP3.21
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 53.21
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-6-chloro-2-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171297703
3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171298663
6-bromo-3-fluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300463
2-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171294452
4-bromo-3-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171276571
3-bromo-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171297401
4-bromo-3-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171289197
3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171299879
2,4-dibromo-6-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171272164
2-fluoro-3-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300383
3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpropyl]phenol
CID 171298637
1-[(1S)-1-(2-bromo-4-methylphenyl)butyl]piperazine
CID 171275500

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylbutyl]phenol?
The IUPAC name of 3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylbutyl]phenol (CID 171299902) is 3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylbutyl]phenol.
What is the SMILES notation for 3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylbutyl]phenol?
The canonical SMILES for 3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylbutyl]phenol is CCC[C@H](c1c(Br)ccc(C)c1O)N1CCNCC1.
What is the InChIKey of 3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylbutyl]phenol?
The InChIKey is DKQKFTQXZYWEOZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-3-4-13(18-9-7-17-8-10-18)14-12(16)6-5-11(2)15(14)19/h5-6,13,17,19H,3-4,7-10H2,1-2H3/t13-/m1/s1.
What are the key properties of 3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylbutyl]phenol?
3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylbutyl]phenol has a molecular weight of 327.27 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylbutyl]phenol is sourced from PubChem (CID 171299902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).