2-[[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]phenol

C17H18ClN3O — CID 869968

IUPAC2-[[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]phenol
SMILESOc1ccccc1C=NN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H18ClN3O/c18-15-5-7-16(8-6-15)20-9-11-21(12-10-20)19-13-14-3-1-2-4-17(14)22/h1-8,13,22H,9-12H2
InChIKeyOQQNXFILAVXUHH-UHFFFAOYSA-N
MW315.80 g/mol
LogP3.20
Rot. Bonds3

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

2-[[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]phenol (PubChem CID 869968) has the molecular formula C17H18ClN3O and a molecular weight of 315.80 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]phenol
PubChem CID869968
Molecular FormulaC17H18ClN3O
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC Name2-[[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]phenol
SMILESOc1ccccc1C=NN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H18ClN3O/c18-15-5-7-16(8-6-15)20-9-11-21(12-10-20)19-13-14-3-1-2-4-17(14)22/h1-8,13,22H,9-12H2
InChIKeyOQQNXFILAVXUHH-UHFFFAOYSA-N
XLogP3.20
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.20
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-(4-chlorophenyl)piperazin-1-yl]iminomethyl]phenol?
The IUPAC name of 2-[[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]phenol (CID 869968) is 2-[[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]phenol.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]phenol?
The canonical SMILES for 2-[[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]phenol is Oc1ccccc1C=NN1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]phenol?
The InChIKey is OQQNXFILAVXUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O/c18-15-5-7-16(8-6-15)20-9-11-21(12-10-20)19-13-14-3-1-2-4-17(14)22/h1-8,13,22H,9-12H2.
What are the key properties of 2-[[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]phenol?
2-[[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]phenol has a molecular weight of 315.80 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]phenol is sourced from PubChem (CID 869968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).