2-[(4-benzylpiperazin-1-yl)methyl]-4,6-dibromophenol

C18H20Br2N2O — CID 1376462

IUPAC2-[(4-benzylpiperazin-1-yl)methyl]-4,6-dibromophenol
SMILESOc1c(Br)cc(Br)cc1CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H20Br2N2O/c19-16-10-15(18(23)17(20)11-16)13-22-8-6-21(7-9-22)12-14-4-2-1-3-5-14/h1-5,10-11,23H,6-9,12-13H2
InChIKeyCNAPXSVYNCJBGH-UHFFFAOYSA-N
MW440.18 g/mol
LogP4.24
Rot. Bonds4

About 2-[(4-benzylpiperazin-1-yl)methyl]-4,6-dibromophenol

2-[(4-benzylpiperazin-1-yl)methyl]-4,6-dibromophenol (PubChem CID 1376462) has the molecular formula C18H20Br2N2O and a molecular weight of 440.18 g/mol. Its IUPAC name is 2-[(4-benzylpiperazin-1-yl)methyl]-4,6-dibromophenol.

Molecular Properties

Compound Name2-[(4-benzylpiperazin-1-yl)methyl]-4,6-dibromophenol
PubChem CID1376462
Molecular FormulaC18H20Br2N2O
Molecular Weight440.18 g/mol
Exact Mass437.99
IUPAC Name2-[(4-benzylpiperazin-1-yl)methyl]-4,6-dibromophenol
SMILESOc1c(Br)cc(Br)cc1CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H20Br2N2O/c19-16-10-15(18(23)17(20)11-16)13-22-8-6-21(7-9-22)12-14-4-2-1-3-5-14/h1-5,10-11,23H,6-9,12-13H2
InChIKeyCNAPXSVYNCJBGH-UHFFFAOYSA-N
XLogP4.24
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.18
LogP ≤ 54.24
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-4,6-dibromophenol?
The IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-4,6-dibromophenol (CID 1376462) is 2-[(4-benzylpiperazin-1-yl)methyl]-4,6-dibromophenol.
What is the SMILES notation for 2-[(4-benzylpiperazin-1-yl)methyl]-4,6-dibromophenol?
The canonical SMILES for 2-[(4-benzylpiperazin-1-yl)methyl]-4,6-dibromophenol is Oc1c(Br)cc(Br)cc1CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[(4-benzylpiperazin-1-yl)methyl]-4,6-dibromophenol?
The InChIKey is CNAPXSVYNCJBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Br2N2O/c19-16-10-15(18(23)17(20)11-16)13-22-8-6-21(7-9-22)12-14-4-2-1-3-5-14/h1-5,10-11,23H,6-9,12-13H2.
What are the key properties of 2-[(4-benzylpiperazin-1-yl)methyl]-4,6-dibromophenol?
2-[(4-benzylpiperazin-1-yl)methyl]-4,6-dibromophenol has a molecular weight of 440.18 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylpiperazin-1-yl)methyl]-4,6-dibromophenol is sourced from PubChem (CID 1376462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).