3-(2-amino-4-fluoro-N-methyl-5-propoxyanilino)butanenitrile

C14H20FN3O — CID 63591941

IUPAC3-(2-amino-4-fluoro-N-methyl-5-propoxyanilino)butanenitrile
SMILESCCCOc1cc(N(C)C(C)CC#N)c(N)cc1F
InChIInChI=1S/C14H20FN3O/c1-4-7-19-14-9-13(12(17)8-11(14)15)18(3)10(2)5-6-16/h8-10H,4-5,7,17H2,1-3H3
InChIKeyPNPMHVLIFGPPEW-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.94
Rot. Bonds6

About 3-(2-amino-4-fluoro-N-methyl-5-propoxyanilino)butanenitrile

3-(2-amino-4-fluoro-N-methyl-5-propoxyanilino)butanenitrile (PubChem CID 63591941) has the molecular formula C14H20FN3O and a molecular weight of 265.33 g/mol. Its IUPAC name is 3-(2-amino-4-fluoro-N-methyl-5-propoxyanilino)butanenitrile.

Molecular Properties

Compound Name3-(2-amino-4-fluoro-N-methyl-5-propoxyanilino)butanenitrile
PubChem CID63591941
Molecular FormulaC14H20FN3O
Molecular Weight265.33 g/mol
Exact Mass265.16
IUPAC Name3-(2-amino-4-fluoro-N-methyl-5-propoxyanilino)butanenitrile
SMILESCCCOc1cc(N(C)C(C)CC#N)c(N)cc1F
InChIInChI=1S/C14H20FN3O/c1-4-7-19-14-9-13(12(17)8-11(14)15)18(3)10(2)5-6-16/h8-10H,4-5,7,17H2,1-3H3
InChIKeyPNPMHVLIFGPPEW-UHFFFAOYSA-N
XLogP2.94
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-fluoro-N-methyl-5-propoxyanilino)butanenitrile?
The IUPAC name of 3-(2-amino-4-fluoro-N-methyl-5-propoxyanilino)butanenitrile (CID 63591941) is 3-(2-amino-4-fluoro-N-methyl-5-propoxyanilino)butanenitrile.
What is the SMILES notation for 3-(2-amino-4-fluoro-N-methyl-5-propoxyanilino)butanenitrile?
The canonical SMILES for 3-(2-amino-4-fluoro-N-methyl-5-propoxyanilino)butanenitrile is CCCOc1cc(N(C)C(C)CC#N)c(N)cc1F.
What is the InChIKey of 3-(2-amino-4-fluoro-N-methyl-5-propoxyanilino)butanenitrile?
The InChIKey is PNPMHVLIFGPPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O/c1-4-7-19-14-9-13(12(17)8-11(14)15)18(3)10(2)5-6-16/h8-10H,4-5,7,17H2,1-3H3.
What are the key properties of 3-(2-amino-4-fluoro-N-methyl-5-propoxyanilino)butanenitrile?
3-(2-amino-4-fluoro-N-methyl-5-propoxyanilino)butanenitrile has a molecular weight of 265.33 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-fluoro-N-methyl-5-propoxyanilino)butanenitrile is sourced from PubChem (CID 63591941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).