3-(2-ethylbutylamino)-5-fluoro-4-methylbenzonitrile

C14H19FN2 — CID 43728330

IUPAC3-(2-ethylbutylamino)-5-fluoro-4-methylbenzonitrile
SMILESCCC(CC)CNc1cc(C#N)cc(F)c1C
InChIInChI=1S/C14H19FN2/c1-4-11(5-2)9-17-14-7-12(8-16)6-13(15)10(14)3/h6-7,11,17H,4-5,9H2,1-3H3
InChIKeyJPIYBNUQXOMPSB-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.85
Rot. Bonds5

About 3-(2-ethylbutylamino)-5-fluoro-4-methylbenzonitrile

3-(2-ethylbutylamino)-5-fluoro-4-methylbenzonitrile (PubChem CID 43728330) has the molecular formula C14H19FN2 and a molecular weight of 234.32 g/mol. Its IUPAC name is 3-(2-ethylbutylamino)-5-fluoro-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(2-ethylbutylamino)-5-fluoro-4-methylbenzonitrile
PubChem CID43728330
Molecular FormulaC14H19FN2
Molecular Weight234.32 g/mol
Exact Mass234.15
IUPAC Name3-(2-ethylbutylamino)-5-fluoro-4-methylbenzonitrile
SMILESCCC(CC)CNc1cc(C#N)cc(F)c1C
InChIInChI=1S/C14H19FN2/c1-4-11(5-2)9-17-14-7-12(8-16)6-13(15)10(14)3/h6-7,11,17H,4-5,9H2,1-3H3
InChIKeyJPIYBNUQXOMPSB-UHFFFAOYSA-N
XLogP3.85
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-methyl-5-(pentylamino)benzonitrile
CID 43728241
3-fluoro-5-[(4-fluorophenyl)methylamino]-4-methylbenzonitrile
CID 43728284
3-fluoro-4-methyl-5-(pentan-2-ylamino)benzonitrile
CID 43728379
3-fluoro-4-methyl-5-[(2,4,6-trimethylphenyl)methylamino]benzonitrile
CID 43728298
3-[(2-ethylphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 62391432
ethyl N-(5-cyano-3-fluoro-2-methylphenyl)carbamate
CID 61061573
3-fluoro-4-methyl-5-[(3-methylphenyl)methylamino]benzonitrile
CID 43728296
3-fluoro-5-[1-(furan-2-yl)propylamino]-4-methylbenzonitrile
CID 62632000
3-fluoro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]-4-methylbenzonitrile
CID 107685525
3-fluoro-5-(1-methoxypropan-2-ylamino)-4-methylbenzonitrile
CID 62534320
3-[(5-chlorothiophen-2-yl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 43728256
3-fluoro-4-methyl-5-[(3-methylcyclobutyl)amino]benzonitrile
CID 103561424

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylbutylamino)-5-fluoro-4-methylbenzonitrile?
The IUPAC name of 3-(2-ethylbutylamino)-5-fluoro-4-methylbenzonitrile (CID 43728330) is 3-(2-ethylbutylamino)-5-fluoro-4-methylbenzonitrile.
What is the SMILES notation for 3-(2-ethylbutylamino)-5-fluoro-4-methylbenzonitrile?
The canonical SMILES for 3-(2-ethylbutylamino)-5-fluoro-4-methylbenzonitrile is CCC(CC)CNc1cc(C#N)cc(F)c1C.
What is the InChIKey of 3-(2-ethylbutylamino)-5-fluoro-4-methylbenzonitrile?
The InChIKey is JPIYBNUQXOMPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2/c1-4-11(5-2)9-17-14-7-12(8-16)6-13(15)10(14)3/h6-7,11,17H,4-5,9H2,1-3H3.
What are the key properties of 3-(2-ethylbutylamino)-5-fluoro-4-methylbenzonitrile?
3-(2-ethylbutylamino)-5-fluoro-4-methylbenzonitrile has a molecular weight of 234.32 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylbutylamino)-5-fluoro-4-methylbenzonitrile is sourced from PubChem (CID 43728330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).