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

C17H19BrN2O — CID 783701

IUPAC4-bromo-2-[(4-phenylpiperazin-1-yl)methyl]phenol
SMILESOc1ccc(Br)cc1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H19BrN2O/c18-15-6-7-17(21)14(12-15)13-19-8-10-20(11-9-19)16-4-2-1-3-5-16/h1-7,12,21H,8-11,13H2
InChIKeyBMCQLHKTRNIJJR-UHFFFAOYSA-N
MW347.26 g/mol
LogP3.48
Rot. Bonds3

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

4-bromo-2-[(4-phenylpiperazin-1-yl)methyl]phenol (PubChem CID 783701) has the molecular formula C17H19BrN2O and a molecular weight of 347.26 g/mol. Its IUPAC name is 4-bromo-2-[(4-phenylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(4-phenylpiperazin-1-yl)methyl]phenol
PubChem CID783701
Molecular FormulaC17H19BrN2O
Molecular Weight347.26 g/mol
Exact Mass346.07
IUPAC Name4-bromo-2-[(4-phenylpiperazin-1-yl)methyl]phenol
SMILESOc1ccc(Br)cc1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H19BrN2O/c18-15-6-7-17(21)14(12-15)13-19-8-10-20(11-9-19)16-4-2-1-3-5-16/h1-7,12,21H,8-11,13H2
InChIKeyBMCQLHKTRNIJJR-UHFFFAOYSA-N
XLogP3.48
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 53.48
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 4-bromo-2-[(4-phenylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 4-bromo-2-[(4-phenylpiperazin-1-yl)methyl]phenol (CID 783701) is 4-bromo-2-[(4-phenylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(4-phenylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 4-bromo-2-[(4-phenylpiperazin-1-yl)methyl]phenol is Oc1ccc(Br)cc1CN1CCN(c2ccccc2)CC1.
What is the InChIKey of 4-bromo-2-[(4-phenylpiperazin-1-yl)methyl]phenol?
The InChIKey is BMCQLHKTRNIJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O/c18-15-6-7-17(21)14(12-15)13-19-8-10-20(11-9-19)16-4-2-1-3-5-16/h1-7,12,21H,8-11,13H2.
What are the key properties of 4-bromo-2-[(4-phenylpiperazin-1-yl)methyl]phenol?
4-bromo-2-[(4-phenylpiperazin-1-yl)methyl]phenol has a molecular weight of 347.26 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4-phenylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 783701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).