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

C12H17BrN2O — CID 46840105

IUPAC4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol
SMILESCN1CCN(Cc2cc(Br)ccc2O)CC1
InChIInChI=1S/C12H17BrN2O/c1-14-4-6-15(7-5-14)9-10-8-11(13)2-3-12(10)16/h2-3,8,16H,4-7,9H2,1H3
InChIKeyYWWUIBIVZKOVBV-UHFFFAOYSA-N
MW285.18 g/mol
LogP1.90
Rot. Bonds2

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

4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol (PubChem CID 46840105) has the molecular formula C12H17BrN2O and a molecular weight of 285.18 g/mol. Its IUPAC name is 4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol
PubChem CID46840105
Molecular FormulaC12H17BrN2O
Molecular Weight285.18 g/mol
Exact Mass284.05
IUPAC Name4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol
SMILESCN1CCN(Cc2cc(Br)ccc2O)CC1
InChIInChI=1S/C12H17BrN2O/c1-14-4-6-15(7-5-14)9-10-8-11(13)2-3-12(10)16/h2-3,8,16H,4-7,9H2,1H3
InChIKeyYWWUIBIVZKOVBV-UHFFFAOYSA-N
XLogP1.90
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 51.90
H-Bond Donors ≤ 51
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-[3-(4-methylpiperazin-1-yl)propyl]phenol
CID 170862276
1-[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone
CID 82974119
4-bromo-2-[(4,4-dimethylpiperidin-1-yl)methyl]phenol
CID 82979917
4-bromo-2-[[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 1148389
4-bromo-2-[(4-butan-2-ylpiperazin-1-yl)methyl]phenol
CID 82979345
4-bromo-2-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 1371435
4-bromo-2-[(4-cyclopentylpiperazin-1-yl)methyl]phenol
CID 773084
4-bromo-2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenol
CID 82981617
4-bromo-2-[[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 1148381
1-[(5-bromo-2-hydroxyphenyl)methyl]azetidin-3-ol
CID 121200307
4-bromo-2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]phenol
CID 82980898
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-methylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol (CID 46840105) is 4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol is CN1CCN(Cc2cc(Br)ccc2O)CC1.
What is the InChIKey of 4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol?
The InChIKey is YWWUIBIVZKOVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O/c1-14-4-6-15(7-5-14)9-10-8-11(13)2-3-12(10)16/h2-3,8,16H,4-7,9H2,1H3.
What are the key properties of 4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol?
4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol has a molecular weight of 285.18 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 46840105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).