2-bromo-4-ethyl-6-(piperazin-1-ylmethyl)phenol

C13H19BrN2O — CID 117482043

IUPAC2-bromo-4-ethyl-6-(piperazin-1-ylmethyl)phenol
SMILESCCc1cc(Br)c(O)c(CN2CCNCC2)c1
InChIInChI=1S/C13H19BrN2O/c1-2-10-7-11(13(17)12(14)8-10)9-16-5-3-15-4-6-16/h7-8,15,17H,2-6,9H2,1H3
InChIKeyJEFXWMIHSATVOA-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.12
Rot. Bonds3

About 2-bromo-4-ethyl-6-(piperazin-1-ylmethyl)phenol

2-bromo-4-ethyl-6-(piperazin-1-ylmethyl)phenol (PubChem CID 117482043) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 2-bromo-4-ethyl-6-(piperazin-1-ylmethyl)phenol.

Molecular Properties

Compound Name2-bromo-4-ethyl-6-(piperazin-1-ylmethyl)phenol
PubChem CID117482043
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name2-bromo-4-ethyl-6-(piperazin-1-ylmethyl)phenol
SMILESCCc1cc(Br)c(O)c(CN2CCNCC2)c1
InChIInChI=1S/C13H19BrN2O/c1-2-10-7-11(13(17)12(14)8-10)9-16-5-3-15-4-6-16/h7-8,15,17H,2-6,9H2,1H3
InChIKeyJEFXWMIHSATVOA-UHFFFAOYSA-N
XLogP2.12
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.12
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

1-[(5-ethyl-2,3-dimethoxyphenyl)methyl]piperazine
CID 117415820
1-[(2-bromo-4,5-dimethylphenyl)methyl]piperazine
CID 82553993
1-[(3-chloro-5-ethyl-2-fluorophenyl)methyl]piperazine
CID 117395459
1-[(5-ethyl-3-fluoro-2-methoxyphenyl)methyl]piperazine
CID 117384414
4-ethyl-N,N-dimethyl-2-(piperazin-1-ylmethyl)aniline
CID 117111686
2-(aminomethyl)-6-[[4-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenol
CID 170744074
1-[(5-ethyl-3-methoxy-2-octoxyphenyl)methyl]piperazine
CID 175598392
1-[(2-ethyl-5-methylphenyl)methyl]piperazine
CID 117311481
2-[(2R)-azetidin-2-yl]-6-bromo-4-ethylphenol
CID 130706474
4-(piperazin-1-ylmethyl)benzene-1,2,3-triol
CID 12900434
1-[(2-ethylphenyl)methyl]piperazine
CID 62415674
1-[(3-bromo-2,5-difluorophenyl)methyl]piperazine
CID 117470195

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-ethyl-6-(piperazin-1-ylmethyl)phenol?
The IUPAC name of 2-bromo-4-ethyl-6-(piperazin-1-ylmethyl)phenol (CID 117482043) is 2-bromo-4-ethyl-6-(piperazin-1-ylmethyl)phenol.
What is the SMILES notation for 2-bromo-4-ethyl-6-(piperazin-1-ylmethyl)phenol?
The canonical SMILES for 2-bromo-4-ethyl-6-(piperazin-1-ylmethyl)phenol is CCc1cc(Br)c(O)c(CN2CCNCC2)c1.
What is the InChIKey of 2-bromo-4-ethyl-6-(piperazin-1-ylmethyl)phenol?
The InChIKey is JEFXWMIHSATVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-2-10-7-11(13(17)12(14)8-10)9-16-5-3-15-4-6-16/h7-8,15,17H,2-6,9H2,1H3.
What are the key properties of 2-bromo-4-ethyl-6-(piperazin-1-ylmethyl)phenol?
2-bromo-4-ethyl-6-(piperazin-1-ylmethyl)phenol has a molecular weight of 299.21 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-ethyl-6-(piperazin-1-ylmethyl)phenol is sourced from PubChem (CID 117482043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).