4-(benzylideneamino)-3-butoxybenzonitrile

C18H18N2O — CID 154398360

IUPAC4-(benzylideneamino)-3-butoxybenzonitrile
SMILESCCCCOc1cc(C#N)ccc1/N=C/c1ccccc1
InChIInChI=1S/C18H18N2O/c1-2-3-11-21-18-12-16(13-19)9-10-17(18)20-14-15-7-5-4-6-8-15/h4-10,12,14H,2-3,11H2,1H3/b20-14+
InChIKeyUPANUAJWTMICJO-XSFVSMFZSA-N
MW278.36 g/mol
LogP4.49
Rot. Bonds6

About 4-(benzylideneamino)-3-butoxybenzonitrile

4-(benzylideneamino)-3-butoxybenzonitrile (PubChem CID 154398360) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 4-(benzylideneamino)-3-butoxybenzonitrile.

Molecular Properties

Compound Name4-(benzylideneamino)-3-butoxybenzonitrile
PubChem CID154398360
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name4-(benzylideneamino)-3-butoxybenzonitrile
SMILESCCCCOc1cc(C#N)ccc1/N=C/c1ccccc1
InChIInChI=1S/C18H18N2O/c1-2-3-11-21-18-12-16(13-19)9-10-17(18)20-14-15-7-5-4-6-8-15/h4-10,12,14H,2-3,11H2,1H3/b20-14+
InChIKeyUPANUAJWTMICJO-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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Related Compounds

N-[2-[4-[2-(benzylideneamino)-5-chlorophenoxy]butoxy]-4-chlorophenyl]-1-phenylmethanimine
CID 100983963
4-[(2-decylphenyl)iminomethyl]benzonitrile
CID 21396736
3-ethoxy-4-hexoxybenzonitrile
CID 20993567
3-[(4-ethoxyphenyl)methylideneamino]benzonitrile
CID 613591
3-butoxynaphthalene-2,7-dicarbonitrile
CID 23118700
4-hydroxy-3-propoxybenzonitrile
CID 142309388
3-bromo-4-octoxybenzonitrile
CID 82797429
3-fluoro-4-nonoxybenzonitrile
CID 107670423
6,7-didodecoxytriphenylene-2,11-dicarbonitrile
CID 101498904
N-phenyl-1-(3,4,5-trihexoxyphenyl)methanimine
CID 102392596
4-methoxy-3-[2-(4-phenylphenoxy)ethoxy]benzonitrile
CID 20992555
4-[2-(3,4-didodecoxyphenyl)ethynyl]benzonitrile
CID 122400688

Frequently Asked Questions

What is the IUPAC name of 4-(benzylideneamino)-3-butoxybenzonitrile?
The IUPAC name of 4-(benzylideneamino)-3-butoxybenzonitrile (CID 154398360) is 4-(benzylideneamino)-3-butoxybenzonitrile.
What is the SMILES notation for 4-(benzylideneamino)-3-butoxybenzonitrile?
The canonical SMILES for 4-(benzylideneamino)-3-butoxybenzonitrile is CCCCOc1cc(C#N)ccc1/N=C/c1ccccc1.
What is the InChIKey of 4-(benzylideneamino)-3-butoxybenzonitrile?
The InChIKey is UPANUAJWTMICJO-XSFVSMFZSA-N. The full InChI is InChI=1S/C18H18N2O/c1-2-3-11-21-18-12-16(13-19)9-10-17(18)20-14-15-7-5-4-6-8-15/h4-10,12,14H,2-3,11H2,1H3/b20-14+.
What are the key properties of 4-(benzylideneamino)-3-butoxybenzonitrile?
4-(benzylideneamino)-3-butoxybenzonitrile 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-(benzylideneamino)-3-butoxybenzonitrile is sourced from PubChem (CID 154398360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).