4-bromo-2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol

C15H23BrN2O — CID 171285517

IUPAC4-bromo-2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol
SMILESCC(C)(C)[C@H](c1cc(Br)ccc1O)N1CCNCC1
InChIInChI=1S/C15H23BrN2O/c1-15(2,3)14(18-8-6-17-7-9-18)12-10-11(16)4-5-13(12)19/h4-5,10,14,17,19H,6-9H2,1-3H3/t14-/m0/s1
InChIKeyUPZIUTXFANFEFB-AWEZNQCLSA-N
MW327.27 g/mol
LogP3.15
Rot. Bonds2

About 4-bromo-2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol

4-bromo-2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol (PubChem CID 171285517) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is 4-bromo-2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol
PubChem CID171285517
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name4-bromo-2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol
SMILESCC(C)(C)[C@H](c1cc(Br)ccc1O)N1CCNCC1
InChIInChI=1S/C15H23BrN2O/c1-15(2,3)14(18-8-6-17-7-9-18)12-10-11(16)4-5-13(12)19/h4-5,10,14,17,19H,6-9H2,1-3H3/t14-/m0/s1
InChIKeyUPZIUTXFANFEFB-AWEZNQCLSA-N
XLogP3.15
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 53.15
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

4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171174978
4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171285491
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol
CID 171162985
2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol;hydrochloride
CID 171168266
5-bromo-3-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-1H-indole
CID 171278338
4-bromo-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol
CID 171182884
4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171285515
5-bromo-3-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-1H-indole;dihydrochloride
CID 171290964
(3R)-3-(5-bromo-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190576
1-[(1R)-1-(5-bromo-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171179200
4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171285516
4-bromo-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171272893

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol?
The IUPAC name of 4-bromo-2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol (CID 171285517) is 4-bromo-2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol.
What is the SMILES notation for 4-bromo-2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol?
The canonical SMILES for 4-bromo-2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol is CC(C)(C)[C@H](c1cc(Br)ccc1O)N1CCNCC1.
What is the InChIKey of 4-bromo-2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol?
The InChIKey is UPZIUTXFANFEFB-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-15(2,3)14(18-8-6-17-7-9-18)12-10-11(16)4-5-13(12)19/h4-5,10,14,17,19H,6-9H2,1-3H3/t14-/m0/s1.
What are the key properties of 4-bromo-2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol?
4-bromo-2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol has a molecular weight of 327.27 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol is sourced from PubChem (CID 171285517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).