2-[(4-benzylpiperazin-1-yl)methyl]-4-bromo-6-methoxyphenol

C19H23BrN2O2 — CID 2845738

IUPAC2-[(4-benzylpiperazin-1-yl)methyl]-4-bromo-6-methoxyphenol
SMILESCOc1cc(Br)cc(CN2CCN(Cc3ccccc3)CC2)c1O
InChIInChI=1S/C19H23BrN2O2/c1-24-18-12-17(20)11-16(19(18)23)14-22-9-7-21(8-10-22)13-15-5-3-2-4-6-15/h2-6,11-12,23H,7-10,13-14H2,1H3
InChIKeyRURSRGUSGVRRSX-UHFFFAOYSA-N
MW391.31 g/mol
LogP3.48
Rot. Bonds5

About 2-[(4-benzylpiperazin-1-yl)methyl]-4-bromo-6-methoxyphenol

2-[(4-benzylpiperazin-1-yl)methyl]-4-bromo-6-methoxyphenol (PubChem CID 2845738) has the molecular formula C19H23BrN2O2 and a molecular weight of 391.31 g/mol. Its IUPAC name is 2-[(4-benzylpiperazin-1-yl)methyl]-4-bromo-6-methoxyphenol.

Molecular Properties

Compound Name2-[(4-benzylpiperazin-1-yl)methyl]-4-bromo-6-methoxyphenol
PubChem CID2845738
Molecular FormulaC19H23BrN2O2
Molecular Weight391.31 g/mol
Exact Mass390.09
IUPAC Name2-[(4-benzylpiperazin-1-yl)methyl]-4-bromo-6-methoxyphenol
SMILESCOc1cc(Br)cc(CN2CCN(Cc3ccccc3)CC2)c1O
InChIInChI=1S/C19H23BrN2O2/c1-24-18-12-17(20)11-16(19(18)23)14-22-9-7-21(8-10-22)13-15-5-3-2-4-6-15/h2-6,11-12,23H,7-10,13-14H2,1H3
InChIKeyRURSRGUSGVRRSX-UHFFFAOYSA-N
XLogP3.48
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-bromo-6-methoxyphenol?
The IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-4-bromo-6-methoxyphenol (CID 2845738) is 2-[(4-benzylpiperazin-1-yl)methyl]-4-bromo-6-methoxyphenol.
What is the SMILES notation for 2-[(4-benzylpiperazin-1-yl)methyl]-4-bromo-6-methoxyphenol?
The canonical SMILES for 2-[(4-benzylpiperazin-1-yl)methyl]-4-bromo-6-methoxyphenol is COc1cc(Br)cc(CN2CCN(Cc3ccccc3)CC2)c1O.
What is the InChIKey of 2-[(4-benzylpiperazin-1-yl)methyl]-4-bromo-6-methoxyphenol?
The InChIKey is RURSRGUSGVRRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O2/c1-24-18-12-17(20)11-16(19(18)23)14-22-9-7-21(8-10-22)13-15-5-3-2-4-6-15/h2-6,11-12,23H,7-10,13-14H2,1H3.
What are the key properties of 2-[(4-benzylpiperazin-1-yl)methyl]-4-bromo-6-methoxyphenol?
2-[(4-benzylpiperazin-1-yl)methyl]-4-bromo-6-methoxyphenol has a molecular weight of 391.31 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylpiperazin-1-yl)methyl]-4-bromo-6-methoxyphenol is sourced from PubChem (CID 2845738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).