2-[(4-benzylpiperazin-1-yl)iminomethyl]phenol

C18H21N3O — CID 869956

IUPAC2-[(4-benzylpiperazin-1-yl)iminomethyl]phenol
SMILESOc1ccccc1C=NN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H21N3O/c22-18-9-5-4-8-17(18)14-19-21-12-10-20(11-13-21)15-16-6-2-1-3-7-16/h1-9,14,22H,10-13,15H2
InChIKeyNVQRMPQPJSCBRR-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.54
Rot. Bonds4

About 2-[(4-benzylpiperazin-1-yl)iminomethyl]phenol

2-[(4-benzylpiperazin-1-yl)iminomethyl]phenol (PubChem CID 869956) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 2-[(4-benzylpiperazin-1-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2-[(4-benzylpiperazin-1-yl)iminomethyl]phenol
PubChem CID869956
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name2-[(4-benzylpiperazin-1-yl)iminomethyl]phenol
SMILESOc1ccccc1C=NN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H21N3O/c22-18-9-5-4-8-17(18)14-19-21-12-10-20(11-13-21)15-16-6-2-1-3-7-16/h1-9,14,22H,10-13,15H2
InChIKeyNVQRMPQPJSCBRR-UHFFFAOYSA-N
XLogP2.54
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.54
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 2-[(4-benzylpiperazin-1-yl)iminomethyl]phenol?
The IUPAC name of 2-[(4-benzylpiperazin-1-yl)iminomethyl]phenol (CID 869956) is 2-[(4-benzylpiperazin-1-yl)iminomethyl]phenol.
What is the SMILES notation for 2-[(4-benzylpiperazin-1-yl)iminomethyl]phenol?
The canonical SMILES for 2-[(4-benzylpiperazin-1-yl)iminomethyl]phenol is Oc1ccccc1C=NN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[(4-benzylpiperazin-1-yl)iminomethyl]phenol?
The InChIKey is NVQRMPQPJSCBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c22-18-9-5-4-8-17(18)14-19-21-12-10-20(11-13-21)15-16-6-2-1-3-7-16/h1-9,14,22H,10-13,15H2.
What are the key properties of 2-[(4-benzylpiperazin-1-yl)iminomethyl]phenol?
2-[(4-benzylpiperazin-1-yl)iminomethyl]phenol has a molecular weight of 295.39 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylpiperazin-1-yl)iminomethyl]phenol is sourced from PubChem (CID 869956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).