4-[[4-(6-hydroxyhexoxy)phenyl]iminomethyl]benzonitrile

C20H22N2O2 — CID 102069288

IUPAC4-[[4-(6-hydroxyhexoxy)phenyl]iminomethyl]benzonitrile
SMILESN#Cc1ccc(/C=N/c2ccc(OCCCCCCO)cc2)cc1
InChIInChI=1S/C20H22N2O2/c21-15-17-5-7-18(8-6-17)16-22-19-9-11-20(12-10-19)24-14-4-2-1-3-13-23/h5-12,16,23H,1-4,13-14H2/b22-16+
InChIKeyRGIBFNOBYCNNLX-CJLVFECKSA-N
MW322.41 g/mol
LogP4.24
Rot. Bonds9

About 4-[[4-(6-hydroxyhexoxy)phenyl]iminomethyl]benzonitrile

4-[[4-(6-hydroxyhexoxy)phenyl]iminomethyl]benzonitrile (PubChem CID 102069288) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-[[4-(6-hydroxyhexoxy)phenyl]iminomethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(6-hydroxyhexoxy)phenyl]iminomethyl]benzonitrile
PubChem CID102069288
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name4-[[4-(6-hydroxyhexoxy)phenyl]iminomethyl]benzonitrile
SMILESN#Cc1ccc(/C=N/c2ccc(OCCCCCCO)cc2)cc1
InChIInChI=1S/C20H22N2O2/c21-15-17-5-7-18(8-6-17)16-22-19-9-11-20(12-10-19)24-14-4-2-1-3-13-23/h5-12,16,23H,1-4,13-14H2/b22-16+
InChIKeyRGIBFNOBYCNNLX-CJLVFECKSA-N
XLogP4.24
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-[8-[4-[[4-[8-[4-[[4-[8-[4-(4-cyanophenyl)phenoxy]octoxy]phenyl]methylideneamino]phenoxy]octoxy]phenyl]iminomethyl]phenoxy]octoxy]phenyl]benzonitrile
CID 100997509
4-[2-[4-(6-hydroxyhexoxy)phenyl]ethenyl]benzonitrile
CID 139661077
4-(5-hydroxypentoxy)benzonitrile
CID 62228630
[4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]phenyl] 4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]benzoate
CID 101122145
4-[4-[9-[4-[(4-hexylphenyl)iminomethyl]phenoxy]nonoxy]phenyl]benzonitrile
CID 102120024
N-(4-hexoxyphenyl)-1-[4-[(4-hexoxyphenyl)iminomethyl]phenyl]methanimine
CID 101374448
4-[4-[4-[4-[[4-[(2R)-2-methylbutyl]phenyl]iminomethyl]phenoxy]butoxy]phenyl]benzonitrile
CID 169302425
4-[(4-dodecoxyphenyl)methylideneamino]phenol
CID 18443748
2-[4-(phenyliminomethyl)phenoxy]ethanol
CID 50742114
[4-[(4-cyanophenyl)methylideneamino]phenyl] octanoate
CID 71380754
[4-[(4-cyanophenyl)methylideneamino]phenyl] heptanoate
CID 71441580
1-(4-ethoxyphenyl)-N-(4-hexadecoxyphenyl)methanimine
CID 102390426

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(6-hydroxyhexoxy)phenyl]iminomethyl]benzonitrile?
The IUPAC name of 4-[[4-(6-hydroxyhexoxy)phenyl]iminomethyl]benzonitrile (CID 102069288) is 4-[[4-(6-hydroxyhexoxy)phenyl]iminomethyl]benzonitrile.
What is the SMILES notation for 4-[[4-(6-hydroxyhexoxy)phenyl]iminomethyl]benzonitrile?
The canonical SMILES for 4-[[4-(6-hydroxyhexoxy)phenyl]iminomethyl]benzonitrile is N#Cc1ccc(/C=N/c2ccc(OCCCCCCO)cc2)cc1.
What is the InChIKey of 4-[[4-(6-hydroxyhexoxy)phenyl]iminomethyl]benzonitrile?
The InChIKey is RGIBFNOBYCNNLX-CJLVFECKSA-N. The full InChI is InChI=1S/C20H22N2O2/c21-15-17-5-7-18(8-6-17)16-22-19-9-11-20(12-10-19)24-14-4-2-1-3-13-23/h5-12,16,23H,1-4,13-14H2/b22-16+.
What are the key properties of 4-[[4-(6-hydroxyhexoxy)phenyl]iminomethyl]benzonitrile?
4-[[4-(6-hydroxyhexoxy)phenyl]iminomethyl]benzonitrile has a molecular weight of 322.41 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(6-hydroxyhexoxy)phenyl]iminomethyl]benzonitrile is sourced from PubChem (CID 102069288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).