4-bromo-2-[(4-butan-2-ylpiperazin-1-yl)methyl]phenol

C15H23BrN2O — CID 82979345

IUPAC4-bromo-2-[(4-butan-2-ylpiperazin-1-yl)methyl]phenol
SMILESCCC(C)N1CCN(Cc2cc(Br)ccc2O)CC1
InChIInChI=1S/C15H23BrN2O/c1-3-12(2)18-8-6-17(7-9-18)11-13-10-14(16)4-5-15(13)19/h4-5,10,12,19H,3,6-9,11H2,1-2H3
InChIKeyJHFBNWFOQJLUEC-UHFFFAOYSA-N
MW327.27 g/mol
LogP3.07
Rot. Bonds4

About 4-bromo-2-[(4-butan-2-ylpiperazin-1-yl)methyl]phenol

4-bromo-2-[(4-butan-2-ylpiperazin-1-yl)methyl]phenol (PubChem CID 82979345) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is 4-bromo-2-[(4-butan-2-ylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(4-butan-2-ylpiperazin-1-yl)methyl]phenol
PubChem CID82979345
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name4-bromo-2-[(4-butan-2-ylpiperazin-1-yl)methyl]phenol
SMILESCCC(C)N1CCN(Cc2cc(Br)ccc2O)CC1
InChIInChI=1S/C15H23BrN2O/c1-3-12(2)18-8-6-17(7-9-18)11-13-10-14(16)4-5-15(13)19/h4-5,10,12,19H,3,6-9,11H2,1-2H3
InChIKeyJHFBNWFOQJLUEC-UHFFFAOYSA-N
XLogP3.07
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

Computed Properties (RDKit)

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

Analyze 4-bromo-2-[(4-butan-2-ylpiperazin-1-yl)methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol
CID 46840105
(5-bromo-2-hydroxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 107729738
1-[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone
CID 82974119
4-bromo-2-[[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 1148389
4-bromo-2-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 1371435
4-bromo-2-[(4,4-dimethylpiperidin-1-yl)methyl]phenol
CID 82979917
4-bromo-2-[[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 1148381
4-bromo-2-[(4-cyclopentylpiperazin-1-yl)methyl]phenol
CID 773084
4-bromo-2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]phenol
CID 82980898
1-[(2-bromo-5-methoxyphenyl)methyl]-4-butan-2-ylpiperazine
CID 65326018
1-[(4-bromothiophen-2-yl)methyl]-4-butan-2-ylpiperazine
CID 62772301
4-bromo-2-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 17367362

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-butan-2-ylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 4-bromo-2-[(4-butan-2-ylpiperazin-1-yl)methyl]phenol (CID 82979345) is 4-bromo-2-[(4-butan-2-ylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(4-butan-2-ylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 4-bromo-2-[(4-butan-2-ylpiperazin-1-yl)methyl]phenol is CCC(C)N1CCN(Cc2cc(Br)ccc2O)CC1.
What is the InChIKey of 4-bromo-2-[(4-butan-2-ylpiperazin-1-yl)methyl]phenol?
The InChIKey is JHFBNWFOQJLUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-3-12(2)18-8-6-17(7-9-18)11-13-10-14(16)4-5-15(13)19/h4-5,10,12,19H,3,6-9,11H2,1-2H3.
What are the key properties of 4-bromo-2-[(4-butan-2-ylpiperazin-1-yl)methyl]phenol?
4-bromo-2-[(4-butan-2-ylpiperazin-1-yl)methyl]phenol has a molecular weight of 327.27 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4-butan-2-ylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 82979345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).