4-[(4-butoxyphenyl)iminomethyl]benzonitrile

C18H18N2O — CID 18352255

IUPAC4-[(4-butoxyphenyl)iminomethyl]benzonitrile
SMILESCCCCOc1ccc(/N=C/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H18N2O/c1-2-3-12-21-18-10-8-17(9-11-18)20-14-16-6-4-15(13-19)5-7-16/h4-11,14H,2-3,12H2,1H3/b20-14+
InChIKeyNFABQUNUXAXGBJ-XSFVSMFZSA-N
MW278.36 g/mol
LogP4.49
Rot. Bonds6

About 4-[(4-butoxyphenyl)iminomethyl]benzonitrile

4-[(4-butoxyphenyl)iminomethyl]benzonitrile (PubChem CID 18352255) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 4-[(4-butoxyphenyl)iminomethyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-butoxyphenyl)iminomethyl]benzonitrile
PubChem CID18352255
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name4-[(4-butoxyphenyl)iminomethyl]benzonitrile
SMILESCCCCOc1ccc(/N=C/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H18N2O/c1-2-3-12-21-18-10-8-17(9-11-18)20-14-16-6-4-15(13-19)5-7-16/h4-11,14H,2-3,12H2,1H3/b20-14+
InChIKeyNFABQUNUXAXGBJ-XSFVSMFZSA-N
XLogP4.49
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-butoxyphenyl)iminomethyl]benzonitrile?
The IUPAC name of 4-[(4-butoxyphenyl)iminomethyl]benzonitrile (CID 18352255) is 4-[(4-butoxyphenyl)iminomethyl]benzonitrile.
What is the SMILES notation for 4-[(4-butoxyphenyl)iminomethyl]benzonitrile?
The canonical SMILES for 4-[(4-butoxyphenyl)iminomethyl]benzonitrile is CCCCOc1ccc(/N=C/c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[(4-butoxyphenyl)iminomethyl]benzonitrile?
The InChIKey is NFABQUNUXAXGBJ-XSFVSMFZSA-N. The full InChI is InChI=1S/C18H18N2O/c1-2-3-12-21-18-10-8-17(9-11-18)20-14-16-6-4-15(13-19)5-7-16/h4-11,14H,2-3,12H2,1H3/b20-14+.
What are the key properties of 4-[(4-butoxyphenyl)iminomethyl]benzonitrile?
4-[(4-butoxyphenyl)iminomethyl]benzonitrile has a molecular weight of 278.36 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butoxyphenyl)iminomethyl]benzonitrile is sourced from PubChem (CID 18352255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).