3-(2-amino-N-cyclopropyl-5-ethoxy-4-fluoroanilino)propanenitrile

C14H18FN3O — CID 63594298

IUPAC3-(2-amino-N-cyclopropyl-5-ethoxy-4-fluoroanilino)propanenitrile
SMILESCCOc1cc(N(CCC#N)C2CC2)c(N)cc1F
InChIInChI=1S/C14H18FN3O/c1-2-19-14-9-13(12(17)8-11(14)15)18(7-3-6-16)10-4-5-10/h8-10H,2-5,7,17H2,1H3
InChIKeyDEXWDZJTQBVBRO-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.69
Rot. Bonds6

About 3-(2-amino-N-cyclopropyl-5-ethoxy-4-fluoroanilino)propanenitrile

3-(2-amino-N-cyclopropyl-5-ethoxy-4-fluoroanilino)propanenitrile (PubChem CID 63594298) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is 3-(2-amino-N-cyclopropyl-5-ethoxy-4-fluoroanilino)propanenitrile.

Molecular Properties

Compound Name3-(2-amino-N-cyclopropyl-5-ethoxy-4-fluoroanilino)propanenitrile
PubChem CID63594298
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name3-(2-amino-N-cyclopropyl-5-ethoxy-4-fluoroanilino)propanenitrile
SMILESCCOc1cc(N(CCC#N)C2CC2)c(N)cc1F
InChIInChI=1S/C14H18FN3O/c1-2-19-14-9-13(12(17)8-11(14)15)18(7-3-6-16)10-4-5-10/h8-10H,2-5,7,17H2,1H3
InChIKeyDEXWDZJTQBVBRO-UHFFFAOYSA-N
XLogP2.69
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.69
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-N-cyclopropyl-5-ethoxy-4-fluoroanilino)propanenitrile?
The IUPAC name of 3-(2-amino-N-cyclopropyl-5-ethoxy-4-fluoroanilino)propanenitrile (CID 63594298) is 3-(2-amino-N-cyclopropyl-5-ethoxy-4-fluoroanilino)propanenitrile.
What is the SMILES notation for 3-(2-amino-N-cyclopropyl-5-ethoxy-4-fluoroanilino)propanenitrile?
The canonical SMILES for 3-(2-amino-N-cyclopropyl-5-ethoxy-4-fluoroanilino)propanenitrile is CCOc1cc(N(CCC#N)C2CC2)c(N)cc1F.
What is the InChIKey of 3-(2-amino-N-cyclopropyl-5-ethoxy-4-fluoroanilino)propanenitrile?
The InChIKey is DEXWDZJTQBVBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O/c1-2-19-14-9-13(12(17)8-11(14)15)18(7-3-6-16)10-4-5-10/h8-10H,2-5,7,17H2,1H3.
What are the key properties of 3-(2-amino-N-cyclopropyl-5-ethoxy-4-fluoroanilino)propanenitrile?
3-(2-amino-N-cyclopropyl-5-ethoxy-4-fluoroanilino)propanenitrile has a molecular weight of 263.32 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-N-cyclopropyl-5-ethoxy-4-fluoroanilino)propanenitrile is sourced from PubChem (CID 63594298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).