2-amino-3-[(2-fluorophenyl)methoxy]-5-(2-methylpropyl)benzonitrile

C18H19FN2O — CID 58540887

IUPAC2-amino-3-[(2-fluorophenyl)methoxy]-5-(2-methylpropyl)benzonitrile
SMILESCC(C)Cc1cc(C#N)c(N)c(OCc2ccccc2F)c1
InChIInChI=1S/C18H19FN2O/c1-12(2)7-13-8-15(10-20)18(21)17(9-13)22-11-14-5-3-4-6-16(14)19/h3-6,8-9,12H,7,11,21H2,1-2H3
InChIKeyAIZUCEIGSRTJCO-UHFFFAOYSA-N
MW298.36 g/mol
LogP4.06
Rot. Bonds5

About 2-amino-3-[(2-fluorophenyl)methoxy]-5-(2-methylpropyl)benzonitrile

2-amino-3-[(2-fluorophenyl)methoxy]-5-(2-methylpropyl)benzonitrile (PubChem CID 58540887) has the molecular formula C18H19FN2O and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-amino-3-[(2-fluorophenyl)methoxy]-5-(2-methylpropyl)benzonitrile.

Molecular Properties

Compound Name2-amino-3-[(2-fluorophenyl)methoxy]-5-(2-methylpropyl)benzonitrile
PubChem CID58540887
Molecular FormulaC18H19FN2O
Molecular Weight298.36 g/mol
Exact Mass298.15
IUPAC Name2-amino-3-[(2-fluorophenyl)methoxy]-5-(2-methylpropyl)benzonitrile
SMILESCC(C)Cc1cc(C#N)c(N)c(OCc2ccccc2F)c1
InChIInChI=1S/C18H19FN2O/c1-12(2)7-13-8-15(10-20)18(21)17(9-13)22-11-14-5-3-4-6-16(14)19/h3-6,8-9,12H,7,11,21H2,1-2H3
InChIKeyAIZUCEIGSRTJCO-UHFFFAOYSA-N
XLogP4.06
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-fluorophenyl)methoxy]-5-(2-methylpropyl)benzonitrile?
The IUPAC name of 2-amino-3-[(2-fluorophenyl)methoxy]-5-(2-methylpropyl)benzonitrile (CID 58540887) is 2-amino-3-[(2-fluorophenyl)methoxy]-5-(2-methylpropyl)benzonitrile.
What is the SMILES notation for 2-amino-3-[(2-fluorophenyl)methoxy]-5-(2-methylpropyl)benzonitrile?
The canonical SMILES for 2-amino-3-[(2-fluorophenyl)methoxy]-5-(2-methylpropyl)benzonitrile is CC(C)Cc1cc(C#N)c(N)c(OCc2ccccc2F)c1.
What is the InChIKey of 2-amino-3-[(2-fluorophenyl)methoxy]-5-(2-methylpropyl)benzonitrile?
The InChIKey is AIZUCEIGSRTJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O/c1-12(2)7-13-8-15(10-20)18(21)17(9-13)22-11-14-5-3-4-6-16(14)19/h3-6,8-9,12H,7,11,21H2,1-2H3.
What are the key properties of 2-amino-3-[(2-fluorophenyl)methoxy]-5-(2-methylpropyl)benzonitrile?
2-amino-3-[(2-fluorophenyl)methoxy]-5-(2-methylpropyl)benzonitrile has a molecular weight of 298.36 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-fluorophenyl)methoxy]-5-(2-methylpropyl)benzonitrile is sourced from PubChem (CID 58540887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).