4-(N-ethyl-3-fluoroanilino)-2-(propylamino)butanenitrile

C15H22FN3 — CID 63028114

IUPAC4-(N-ethyl-3-fluoroanilino)-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCN(CC)c1cccc(F)c1
InChIInChI=1S/C15H22FN3/c1-3-9-18-14(12-17)8-10-19(4-2)15-7-5-6-13(16)11-15/h5-7,11,14,18H,3-4,8-10H2,1-2H3
InChIKeySSPMLWZUDMYQLT-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.93
Rot. Bonds8

About 4-(N-ethyl-3-fluoroanilino)-2-(propylamino)butanenitrile

4-(N-ethyl-3-fluoroanilino)-2-(propylamino)butanenitrile (PubChem CID 63028114) has the molecular formula C15H22FN3 and a molecular weight of 263.36 g/mol. Its IUPAC name is 4-(N-ethyl-3-fluoroanilino)-2-(propylamino)butanenitrile.

Molecular Properties

Compound Name4-(N-ethyl-3-fluoroanilino)-2-(propylamino)butanenitrile
PubChem CID63028114
Molecular FormulaC15H22FN3
Molecular Weight263.36 g/mol
Exact Mass263.18
IUPAC Name4-(N-ethyl-3-fluoroanilino)-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCN(CC)c1cccc(F)c1
InChIInChI=1S/C15H22FN3/c1-3-9-18-14(12-17)8-10-19(4-2)15-7-5-6-13(16)11-15/h5-7,11,14,18H,3-4,8-10H2,1-2H3
InChIKeySSPMLWZUDMYQLT-UHFFFAOYSA-N
XLogP2.93
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(N-ethyl-3-fluoroanilino)-2-(propylamino)butanenitrile?
The IUPAC name of 4-(N-ethyl-3-fluoroanilino)-2-(propylamino)butanenitrile (CID 63028114) is 4-(N-ethyl-3-fluoroanilino)-2-(propylamino)butanenitrile.
What is the SMILES notation for 4-(N-ethyl-3-fluoroanilino)-2-(propylamino)butanenitrile?
The canonical SMILES for 4-(N-ethyl-3-fluoroanilino)-2-(propylamino)butanenitrile is CCCNC(C#N)CCN(CC)c1cccc(F)c1.
What is the InChIKey of 4-(N-ethyl-3-fluoroanilino)-2-(propylamino)butanenitrile?
The InChIKey is SSPMLWZUDMYQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3/c1-3-9-18-14(12-17)8-10-19(4-2)15-7-5-6-13(16)11-15/h5-7,11,14,18H,3-4,8-10H2,1-2H3.
What are the key properties of 4-(N-ethyl-3-fluoroanilino)-2-(propylamino)butanenitrile?
4-(N-ethyl-3-fluoroanilino)-2-(propylamino)butanenitrile has a molecular weight of 263.36 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-ethyl-3-fluoroanilino)-2-(propylamino)butanenitrile is sourced from PubChem (CID 63028114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).