1-[4-bromo-2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanol

C15H23BrN2O — CID 82970873

IUPAC1-[4-bromo-2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanol
SMILESCC(O)c1ccc(Br)cc1N1CCN(C)C(C)(C)C1
InChIInChI=1S/C15H23BrN2O/c1-11(19)13-6-5-12(16)9-14(13)18-8-7-17(4)15(2,3)10-18/h5-6,9,11,19H,7-8,10H2,1-4H3
InChIKeyBUJAHTUFJQKGFX-UHFFFAOYSA-N
MW327.27 g/mol
LogP3.03
Rot. Bonds2

About 1-[4-bromo-2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanol

1-[4-bromo-2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanol (PubChem CID 82970873) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is 1-[4-bromo-2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanol.

Molecular Properties

Compound Name1-[4-bromo-2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanol
PubChem CID82970873
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name1-[4-bromo-2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanol
SMILESCC(O)c1ccc(Br)cc1N1CCN(C)C(C)(C)C1
InChIInChI=1S/C15H23BrN2O/c1-11(19)13-6-5-12(16)9-14(13)18-8-7-17(4)15(2,3)10-18/h5-6,9,11,19H,7-8,10H2,1-4H3
InChIKeyBUJAHTUFJQKGFX-UHFFFAOYSA-N
XLogP3.03
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanol?
The IUPAC name of 1-[4-bromo-2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanol (CID 82970873) is 1-[4-bromo-2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanol.
What is the SMILES notation for 1-[4-bromo-2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanol?
The canonical SMILES for 1-[4-bromo-2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanol is CC(O)c1ccc(Br)cc1N1CCN(C)C(C)(C)C1.
What is the InChIKey of 1-[4-bromo-2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanol?
The InChIKey is BUJAHTUFJQKGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-11(19)13-6-5-12(16)9-14(13)18-8-7-17(4)15(2,3)10-18/h5-6,9,11,19H,7-8,10H2,1-4H3.
What are the key properties of 1-[4-bromo-2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanol?
1-[4-bromo-2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanol has a molecular weight of 327.27 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanol is sourced from PubChem (CID 82970873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).