3-[(4-ethoxyphenyl)methylideneamino]benzonitrile

C16H14N2O — CID 613591

IUPAC3-[(4-ethoxyphenyl)methylideneamino]benzonitrile
SMILESCCOc1ccc(/C=N/c2cccc(C#N)c2)cc1
InChIInChI=1S/C16H14N2O/c1-2-19-16-8-6-13(7-9-16)12-18-15-5-3-4-14(10-15)11-17/h3-10,12H,2H2,1H3/b18-12+
InChIKeyYASXJJMSHJKBFZ-LDADJPATSA-N
MW250.30 g/mol
LogP3.71
Rot. Bonds4

About 3-[(4-ethoxyphenyl)methylideneamino]benzonitrile

3-[(4-ethoxyphenyl)methylideneamino]benzonitrile (PubChem CID 613591) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[(4-ethoxyphenyl)methylideneamino]benzonitrile.

Molecular Properties

Compound Name3-[(4-ethoxyphenyl)methylideneamino]benzonitrile
PubChem CID613591
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name3-[(4-ethoxyphenyl)methylideneamino]benzonitrile
SMILESCCOc1ccc(/C=N/c2cccc(C#N)c2)cc1
InChIInChI=1S/C16H14N2O/c1-2-19-16-8-6-13(7-9-16)12-18-15-5-3-4-14(10-15)11-17/h3-10,12H,2H2,1H3/b18-12+
InChIKeyYASXJJMSHJKBFZ-LDADJPATSA-N
XLogP3.71
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxyphenyl)-N-phenylmethanimine
CID 555222
3-[(4-fluorophenyl)methylideneamino]benzonitrile
CID 932015
N-(3,5-dichlorophenyl)-1-(4-ethoxyphenyl)methanimine
CID 693665
1-(4-ethoxyphenyl)-N-[4-[4-[(4-ethoxyphenyl)methylideneamino]phenoxy]phenyl]methanimine
CID 3287327
1-(4-ethoxyphenyl)-N-(4-methylphenyl)methanimine
CID 767226
propan-2-yl 2-[4-[(3-ethoxyphenyl)iminomethyl]phenoxy]acetate
CID 126191295
2-[(4-ethoxyphenyl)methylideneamino]fluoren-9-one
CID 821961
1-(4-methoxyphenyl)-N-[3-[(4-methoxyphenyl)methylideneamino]phenyl]methanimine
CID 18527961
(2R)-N-(3-cyanophenyl)-2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxypropanamide
CID 7669953
3-(3-ethoxyphenoxy)benzonitrile
CID 66843791
3-[(3-fluorophenyl)iminomethyl]benzonitrile
CID 139246020
1-(4-ethoxyphenyl)-N-(4-pentoxyphenyl)methanimine
CID 71354191

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxyphenyl)methylideneamino]benzonitrile?
The IUPAC name of 3-[(4-ethoxyphenyl)methylideneamino]benzonitrile (CID 613591) is 3-[(4-ethoxyphenyl)methylideneamino]benzonitrile.
What is the SMILES notation for 3-[(4-ethoxyphenyl)methylideneamino]benzonitrile?
The canonical SMILES for 3-[(4-ethoxyphenyl)methylideneamino]benzonitrile is CCOc1ccc(/C=N/c2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[(4-ethoxyphenyl)methylideneamino]benzonitrile?
The InChIKey is YASXJJMSHJKBFZ-LDADJPATSA-N. The full InChI is InChI=1S/C16H14N2O/c1-2-19-16-8-6-13(7-9-16)12-18-15-5-3-4-14(10-15)11-17/h3-10,12H,2H2,1H3/b18-12+.
What are the key properties of 3-[(4-ethoxyphenyl)methylideneamino]benzonitrile?
3-[(4-ethoxyphenyl)methylideneamino]benzonitrile has a molecular weight of 250.30 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxyphenyl)methylideneamino]benzonitrile is sourced from PubChem (CID 613591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).