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

C19H23BrN2O2 — CID 1148380

IUPAC4-bromo-2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
SMILESCOc1ccc(CN2CCN(Cc3cc(Br)ccc3O)CC2)cc1
InChIInChI=1S/C19H23BrN2O2/c1-24-18-5-2-15(3-6-18)13-21-8-10-22(11-9-21)14-16-12-17(20)4-7-19(16)23/h2-7,12,23H,8-11,13-14H2,1H3
InChIKeyZPMOZERJFLKXBU-UHFFFAOYSA-N
MW391.31 g/mol
LogP3.48
Rot. Bonds5

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

4-bromo-2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol (PubChem CID 1148380) has the molecular formula C19H23BrN2O2 and a molecular weight of 391.31 g/mol. Its IUPAC name is 4-bromo-2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
PubChem CID1148380
Molecular FormulaC19H23BrN2O2
Molecular Weight391.31 g/mol
Exact Mass390.09
IUPAC Name4-bromo-2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
SMILESCOc1ccc(CN2CCN(Cc3cc(Br)ccc3O)CC2)cc1
InChIInChI=1S/C19H23BrN2O2/c1-24-18-5-2-15(3-6-18)13-21-8-10-22(11-9-21)14-16-12-17(20)4-7-19(16)23/h2-7,12,23H,8-11,13-14H2,1H3
InChIKeyZPMOZERJFLKXBU-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 4-bromo-2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol?
The IUPAC name of 4-bromo-2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol (CID 1148380) is 4-bromo-2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol is COc1ccc(CN2CCN(Cc3cc(Br)ccc3O)CC2)cc1.
What is the InChIKey of 4-bromo-2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol?
The InChIKey is ZPMOZERJFLKXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O2/c1-24-18-5-2-15(3-6-18)13-21-8-10-22(11-9-21)14-16-12-17(20)4-7-19(16)23/h2-7,12,23H,8-11,13-14H2,1H3.
What are the key properties of 4-bromo-2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol?
4-bromo-2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol 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 4-bromo-2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 1148380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).