2-[2-[butan-2-yl(methyl)amino]ethylamino]-5-fluorobenzonitrile

C14H20FN3 — CID 114132699

IUPAC2-[2-[butan-2-yl(methyl)amino]ethylamino]-5-fluorobenzonitrile
SMILESCCC(C)N(C)CCNc1ccc(F)cc1C#N
InChIInChI=1S/C14H20FN3/c1-4-11(2)18(3)8-7-17-14-6-5-13(15)9-12(14)10-16/h5-6,9,11,17H,4,7-8H2,1-3H3
InChIKeyVIISIRMOQJDKMA-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.84
Rot. Bonds6

About 2-[2-[butan-2-yl(methyl)amino]ethylamino]-5-fluorobenzonitrile

2-[2-[butan-2-yl(methyl)amino]ethylamino]-5-fluorobenzonitrile (PubChem CID 114132699) has the molecular formula C14H20FN3 and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-[2-[butan-2-yl(methyl)amino]ethylamino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[2-[butan-2-yl(methyl)amino]ethylamino]-5-fluorobenzonitrile
PubChem CID114132699
Molecular FormulaC14H20FN3
Molecular Weight249.33 g/mol
Exact Mass249.16
IUPAC Name2-[2-[butan-2-yl(methyl)amino]ethylamino]-5-fluorobenzonitrile
SMILESCCC(C)N(C)CCNc1ccc(F)cc1C#N
InChIInChI=1S/C14H20FN3/c1-4-11(2)18(3)8-7-17-14-6-5-13(15)9-12(14)10-16/h5-6,9,11,17H,4,7-8H2,1-3H3
InChIKeyVIISIRMOQJDKMA-UHFFFAOYSA-N
XLogP2.84
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-2-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile
CID 63673791
2-[3-(dimethylamino)propylamino]-5-fluorobenzonitrile
CID 63673438
5-fluoro-2-(4-hydroxypentylamino)benzonitrile
CID 107269158
2-[2-[methyl(propan-2-yl)amino]ethylamino]-5-(trifluoromethyl)benzonitrile
CID 62639916
5-fluoro-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]benzonitrile
CID 133316804
5-fluoro-2-(2-methylpentylamino)benzonitrile
CID 82014031
5-fluoro-2-(2-methylsulfinylethylamino)benzonitrile
CID 115657623
2-[(3-ethyl-2-hydroxypentyl)amino]-5-fluorobenzonitrile
CID 113243820
5-fluoro-2-(3-methoxypropylamino)benzonitrile
CID 63674796
N-[2-(2-cyano-4-fluoroanilino)ethyl]methanesulfonamide
CID 63674799
5-fluoro-2-(2-phenylethylamino)benzonitrile
CID 63672929
5-fluoro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 82015763

Frequently Asked Questions

What is the IUPAC name of 2-[2-[butan-2-yl(methyl)amino]ethylamino]-5-fluorobenzonitrile?
The IUPAC name of 2-[2-[butan-2-yl(methyl)amino]ethylamino]-5-fluorobenzonitrile (CID 114132699) is 2-[2-[butan-2-yl(methyl)amino]ethylamino]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[2-[butan-2-yl(methyl)amino]ethylamino]-5-fluorobenzonitrile?
The canonical SMILES for 2-[2-[butan-2-yl(methyl)amino]ethylamino]-5-fluorobenzonitrile is CCC(C)N(C)CCNc1ccc(F)cc1C#N.
What is the InChIKey of 2-[2-[butan-2-yl(methyl)amino]ethylamino]-5-fluorobenzonitrile?
The InChIKey is VIISIRMOQJDKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3/c1-4-11(2)18(3)8-7-17-14-6-5-13(15)9-12(14)10-16/h5-6,9,11,17H,4,7-8H2,1-3H3.
What are the key properties of 2-[2-[butan-2-yl(methyl)amino]ethylamino]-5-fluorobenzonitrile?
2-[2-[butan-2-yl(methyl)amino]ethylamino]-5-fluorobenzonitrile has a molecular weight of 249.33 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[butan-2-yl(methyl)amino]ethylamino]-5-fluorobenzonitrile is sourced from PubChem (CID 114132699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).