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

C16H18BrN3O — CID 2845733

IUPAC4-bromo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol
SMILESOc1ccc(Br)cc1CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H18BrN3O/c17-14-4-5-15(21)13(11-14)12-19-7-9-20(10-8-19)16-3-1-2-6-18-16/h1-6,11,21H,7-10,12H2
InChIKeySQTXGDVAXOEVFI-UHFFFAOYSA-N
MW348.24 g/mol
LogP2.87
Rot. Bonds3

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

4-bromo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol (PubChem CID 2845733) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 4-bromo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol
PubChem CID2845733
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name4-bromo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol
SMILESOc1ccc(Br)cc1CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H18BrN3O/c17-14-4-5-15(21)13(11-14)12-19-7-9-20(10-8-19)16-3-1-2-6-18-16/h1-6,11,21H,7-10,12H2
InChIKeySQTXGDVAXOEVFI-UHFFFAOYSA-N
XLogP2.87
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 52.87
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 4-bromo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 4-bromo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol (CID 2845733) is 4-bromo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 4-bromo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol is Oc1ccc(Br)cc1CN1CCN(c2ccccn2)CC1.
What is the InChIKey of 4-bromo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol?
The InChIKey is SQTXGDVAXOEVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c17-14-4-5-15(21)13(11-14)12-19-7-9-20(10-8-19)16-3-1-2-6-18-16/h1-6,11,21H,7-10,12H2.
What are the key properties of 4-bromo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol?
4-bromo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol has a molecular weight of 348.24 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 2845733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).