4-bromo-2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol

C22H22BrN3O — CID 1361705

IUPAC4-bromo-2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol
SMILESOc1ccc(Br)cc1C=NN1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C22H22BrN3O/c23-20-8-9-22(27)19(14-20)15-24-26-12-10-25(11-13-26)16-18-6-3-5-17-4-1-2-7-21(17)18/h1-9,14-15,27H,10-13,16H2
InChIKeyDEPNLGZHDYFRHI-UHFFFAOYSA-N
MW424.34 g/mol
LogP4.46
Rot. Bonds4

About 4-bromo-2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol

4-bromo-2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol (PubChem CID 1361705) has the molecular formula C22H22BrN3O and a molecular weight of 424.34 g/mol. Its IUPAC name is 4-bromo-2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol
PubChem CID1361705
Molecular FormulaC22H22BrN3O
Molecular Weight424.34 g/mol
Exact Mass423.09
IUPAC Name4-bromo-2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol
SMILESOc1ccc(Br)cc1C=NN1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C22H22BrN3O/c23-20-8-9-22(27)19(14-20)15-24-26-12-10-25(11-13-26)16-18-6-3-5-17-4-1-2-7-21(17)18/h1-9,14-15,27H,10-13,16H2
InChIKeyDEPNLGZHDYFRHI-UHFFFAOYSA-N
XLogP4.46
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol?
The IUPAC name of 4-bromo-2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol (CID 1361705) is 4-bromo-2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol is Oc1ccc(Br)cc1C=NN1CCN(Cc2cccc3ccccc23)CC1.
What is the InChIKey of 4-bromo-2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol?
The InChIKey is DEPNLGZHDYFRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O/c23-20-8-9-22(27)19(14-20)15-24-26-12-10-25(11-13-26)16-18-6-3-5-17-4-1-2-7-21(17)18/h1-9,14-15,27H,10-13,16H2.
What are the key properties of 4-bromo-2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol?
4-bromo-2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol has a molecular weight of 424.34 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenol is sourced from PubChem (CID 1361705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).