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

C18H20BrN3O3 — CID 1371211

IUPAC4-bromo-2-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol
SMILESO=[N+]([O-])c1ccc(CN2CCN(Cc3cc(Br)ccc3O)CC2)cc1
InChIInChI=1S/C18H20BrN3O3/c19-16-3-6-18(23)15(11-16)13-21-9-7-20(8-10-21)12-14-1-4-17(5-2-14)22(24)25/h1-6,11,23H,7-10,12-13H2
InChIKeyOCQZZHCIPSZUPI-UHFFFAOYSA-N
MW406.28 g/mol
LogP3.38
Rot. Bonds5

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

4-bromo-2-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol (PubChem CID 1371211) has the molecular formula C18H20BrN3O3 and a molecular weight of 406.28 g/mol. Its IUPAC name is 4-bromo-2-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol
PubChem CID1371211
Molecular FormulaC18H20BrN3O3
Molecular Weight406.28 g/mol
Exact Mass405.07
IUPAC Name4-bromo-2-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol
SMILESO=[N+]([O-])c1ccc(CN2CCN(Cc3cc(Br)ccc3O)CC2)cc1
InChIInChI=1S/C18H20BrN3O3/c19-16-3-6-18(23)15(11-16)13-21-9-7-20(8-10-21)12-14-1-4-17(5-2-14)22(24)25/h1-6,11,23H,7-10,12-13H2
InChIKeyOCQZZHCIPSZUPI-UHFFFAOYSA-N
XLogP3.38
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol?
The IUPAC name of 4-bromo-2-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol (CID 1371211) is 4-bromo-2-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol is O=[N+]([O-])c1ccc(CN2CCN(Cc3cc(Br)ccc3O)CC2)cc1.
What is the InChIKey of 4-bromo-2-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol?
The InChIKey is OCQZZHCIPSZUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O3/c19-16-3-6-18(23)15(11-16)13-21-9-7-20(8-10-21)12-14-1-4-17(5-2-14)22(24)25/h1-6,11,23H,7-10,12-13H2.
What are the key properties of 4-bromo-2-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol?
4-bromo-2-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol has a molecular weight of 406.28 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 1371211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).