3-[[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]phenol

C17H18ClN3O — CID 870110

IUPAC3-[[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]phenol
SMILESOc1cccc(C=NN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C17H18ClN3O/c18-15-4-6-16(7-5-15)20-8-10-21(11-9-20)19-13-14-2-1-3-17(22)12-14/h1-7,12-13,22H,8-11H2
InChIKeyIJCBWDDNYPPUFJ-UHFFFAOYSA-N
MW315.80 g/mol
LogP3.20
Rot. Bonds3

About 3-[[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]phenol

3-[[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]phenol (PubChem CID 870110) has the molecular formula C17H18ClN3O and a molecular weight of 315.80 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]phenol.

Molecular Properties

Compound Name3-[[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]phenol
PubChem CID870110
Molecular FormulaC17H18ClN3O
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC Name3-[[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]phenol
SMILESOc1cccc(C=NN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C17H18ClN3O/c18-15-4-6-16(7-5-15)20-8-10-21(11-9-20)19-13-14-2-1-3-17(22)12-14/h1-7,12-13,22H,8-11H2
InChIKeyIJCBWDDNYPPUFJ-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_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol
CID 5402515
N-[4-(4-chlorophenyl)piperazin-1-yl]-1-(4-methoxyphenyl)methanimine
CID 795095
2-[(E)-[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]-6-methoxyphenol
CID 135603180
2-bromo-4-[[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]-6-methoxyphenol
CID 135676753
3-[(4-benzhydrylpiperazin-1-yl)iminomethyl]phenol
CID 23935322
(E)-1-[3-(4-chlorophenoxy)phenyl]-N-(4-methylpiperazin-1-yl)methanimine
CID 42991028
3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]phenol
CID 2838458
(Z)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-fluorophenyl)methanimine
CID 5410346
N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methylphenyl)methanimine
CID 879215
(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-fluorophenyl)methanimine
CID 6878328
4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzene-1,3-diol
CID 135635815
4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,2-diol
CID 135492291

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]phenol?
The IUPAC name of 3-[[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]phenol (CID 870110) is 3-[[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]phenol.
What is the SMILES notation for 3-[[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]phenol?
The canonical SMILES for 3-[[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]phenol is Oc1cccc(C=NN2CCN(c3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 3-[[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]phenol?
The InChIKey is IJCBWDDNYPPUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O/c18-15-4-6-16(7-5-15)20-8-10-21(11-9-20)19-13-14-2-1-3-17(22)12-14/h1-7,12-13,22H,8-11H2.
What are the key properties of 3-[[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]phenol?
3-[[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 3-[[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]phenol is sourced from PubChem (CID 870110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).