2-bromo-4-[(4-tert-butylpiperazin-1-yl)methyl]phenol

C15H23BrN2O — CID 115282413

IUPAC2-bromo-4-[(4-tert-butylpiperazin-1-yl)methyl]phenol
SMILESCC(C)(C)N1CCN(Cc2ccc(O)c(Br)c2)CC1
InChIInChI=1S/C15H23BrN2O/c1-15(2,3)18-8-6-17(7-9-18)11-12-4-5-14(19)13(16)10-12/h4-5,10,19H,6-9,11H2,1-3H3
InChIKeyJSKJAIFIAHKDMH-UHFFFAOYSA-N
MW327.27 g/mol
LogP3.07
Rot. Bonds2

About 2-bromo-4-[(4-tert-butylpiperazin-1-yl)methyl]phenol

2-bromo-4-[(4-tert-butylpiperazin-1-yl)methyl]phenol (PubChem CID 115282413) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is 2-bromo-4-[(4-tert-butylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[(4-tert-butylpiperazin-1-yl)methyl]phenol
PubChem CID115282413
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name2-bromo-4-[(4-tert-butylpiperazin-1-yl)methyl]phenol
SMILESCC(C)(C)N1CCN(Cc2ccc(O)c(Br)c2)CC1
InChIInChI=1S/C15H23BrN2O/c1-15(2,3)18-8-6-17(7-9-18)11-12-4-5-14(19)13(16)10-12/h4-5,10,19H,6-9,11H2,1-3H3
InChIKeyJSKJAIFIAHKDMH-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenol
CID 115280835
2-bromo-4-[(4-ethylpiperidin-1-yl)methyl]phenol
CID 82985669
1-tert-butyl-4-[[4-(chloromethyl)phenyl]methyl]piperazine
CID 67328022
4-[(4-tert-butylpiperazin-1-yl)methyl]benzoic acid
CID 61432695
4-[[4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]methyl]benzene-1,2-diol
CID 10381970
1-benzyl-4-tert-butylpiperazine
CID 3591937
2-bromo-4-[(3,3-diethylpyrrolidin-1-yl)methyl]phenol
CID 82983375
1-tert-butyl-4-(furan-3-ylmethyl)piperazine
CID 159431968
1-[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]-N-methylmethanamine
CID 62463358
2-bromo-4-[(2-ethylmorpholin-4-yl)methyl]phenol
CID 82976620
4-[(4-tert-butylpiperazin-1-yl)methyl]pyridine-2-carboxylic acid
CID 63881276
4-[(4-tert-butylpiperazin-1-yl)methyl]pyridin-2-amine
CID 62464864

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(4-tert-butylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 2-bromo-4-[(4-tert-butylpiperazin-1-yl)methyl]phenol (CID 115282413) is 2-bromo-4-[(4-tert-butylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 2-bromo-4-[(4-tert-butylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 2-bromo-4-[(4-tert-butylpiperazin-1-yl)methyl]phenol is CC(C)(C)N1CCN(Cc2ccc(O)c(Br)c2)CC1.
What is the InChIKey of 2-bromo-4-[(4-tert-butylpiperazin-1-yl)methyl]phenol?
The InChIKey is JSKJAIFIAHKDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-15(2,3)18-8-6-17(7-9-18)11-12-4-5-14(19)13(16)10-12/h4-5,10,19H,6-9,11H2,1-3H3.
What are the key properties of 2-bromo-4-[(4-tert-butylpiperazin-1-yl)methyl]phenol?
2-bromo-4-[(4-tert-butylpiperazin-1-yl)methyl]phenol has a molecular weight of 327.27 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(4-tert-butylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 115282413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).