3-[[1-(4-fluorophenyl)-4-methoxybutyl]amino]benzonitrile

C18H19FN2O — CID 126821706

IUPAC3-[[1-(4-fluorophenyl)-4-methoxybutyl]amino]benzonitrile
SMILESCOCCCC(Nc1cccc(C#N)c1)c1ccc(F)cc1
InChIInChI=1S/C18H19FN2O/c1-22-11-3-6-18(15-7-9-16(19)10-8-15)21-17-5-2-4-14(12-17)13-20/h2,4-5,7-10,12,18,21H,3,6,11H2,1H3
InChIKeyZHFQUZSHZOPMID-UHFFFAOYSA-N
MW298.36 g/mol
LogP4.28
Rot. Bonds7

About 3-[[1-(4-fluorophenyl)-4-methoxybutyl]amino]benzonitrile

3-[[1-(4-fluorophenyl)-4-methoxybutyl]amino]benzonitrile (PubChem CID 126821706) has the molecular formula C18H19FN2O and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-[[1-(4-fluorophenyl)-4-methoxybutyl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[1-(4-fluorophenyl)-4-methoxybutyl]amino]benzonitrile
PubChem CID126821706
Molecular FormulaC18H19FN2O
Molecular Weight298.36 g/mol
Exact Mass298.15
IUPAC Name3-[[1-(4-fluorophenyl)-4-methoxybutyl]amino]benzonitrile
SMILESCOCCCC(Nc1cccc(C#N)c1)c1ccc(F)cc1
InChIInChI=1S/C18H19FN2O/c1-22-11-3-6-18(15-7-9-16(19)10-8-15)21-17-5-2-4-14(12-17)13-20/h2,4-5,7-10,12,18,21H,3,6,11H2,1H3
InChIKeyZHFQUZSHZOPMID-UHFFFAOYSA-N
XLogP4.28
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1-phenylhexylamino)benzonitrile
CID 43762515
3-[(1-hydroxy-3-methoxypropan-2-yl)amino]benzonitrile
CID 106189087
3-[1-(4-ethylphenyl)propylamino]benzonitrile
CID 43309948
N-[1-(4-fluorophenyl)propyl]-3-(methoxymethyl)aniline
CID 43672253
3-(6-methylheptan-2-ylamino)benzonitrile
CID 102815676
4-fluoro-N-[1-(4-fluorophenyl)pentyl]aniline
CID 43107477
3,5-difluoro-N-[1-(4-fluorophenyl)pentyl]aniline
CID 43105701
3-[1-(3-cyanoanilino)ethyl]benzonitrile
CID 43762552
3-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile
CID 43200188
3-(1-aminopropan-2-ylamino)benzonitrile
CID 82503421
3-cyano-N-[3-(4-fluorophenyl)-3-hydroxypropyl]benzamide
CID 110665732
3-bromo-N-[1-(4-fluorophenyl)propyl]aniline
CID 43098307

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-fluorophenyl)-4-methoxybutyl]amino]benzonitrile?
The IUPAC name of 3-[[1-(4-fluorophenyl)-4-methoxybutyl]amino]benzonitrile (CID 126821706) is 3-[[1-(4-fluorophenyl)-4-methoxybutyl]amino]benzonitrile.
What is the SMILES notation for 3-[[1-(4-fluorophenyl)-4-methoxybutyl]amino]benzonitrile?
The canonical SMILES for 3-[[1-(4-fluorophenyl)-4-methoxybutyl]amino]benzonitrile is COCCCC(Nc1cccc(C#N)c1)c1ccc(F)cc1.
What is the InChIKey of 3-[[1-(4-fluorophenyl)-4-methoxybutyl]amino]benzonitrile?
The InChIKey is ZHFQUZSHZOPMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O/c1-22-11-3-6-18(15-7-9-16(19)10-8-15)21-17-5-2-4-14(12-17)13-20/h2,4-5,7-10,12,18,21H,3,6,11H2,1H3.
What are the key properties of 3-[[1-(4-fluorophenyl)-4-methoxybutyl]amino]benzonitrile?
3-[[1-(4-fluorophenyl)-4-methoxybutyl]amino]benzonitrile has a molecular weight of 298.36 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-fluorophenyl)-4-methoxybutyl]amino]benzonitrile is sourced from PubChem (CID 126821706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).