3-fluoro-5-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile

C12H16FN3 — CID 102819211

IUPAC3-fluoro-5-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile
SMILESCNCC(C)CNc1cc(F)cc(C#N)c1
InChIInChI=1S/C12H16FN3/c1-9(7-15-2)8-16-12-4-10(6-14)3-11(13)5-12/h3-5,9,15-16H,7-8H2,1-2H3
InChIKeyMWHUHFZYMYYWFV-UHFFFAOYSA-N
MW221.28 g/mol
LogP1.96
Rot. Bonds5

About 3-fluoro-5-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile

3-fluoro-5-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile (PubChem CID 102819211) has the molecular formula C12H16FN3 and a molecular weight of 221.28 g/mol. Its IUPAC name is 3-fluoro-5-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile
PubChem CID102819211
Molecular FormulaC12H16FN3
Molecular Weight221.28 g/mol
Exact Mass221.13
IUPAC Name3-fluoro-5-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile
SMILESCNCC(C)CNc1cc(F)cc(C#N)c1
InChIInChI=1S/C12H16FN3/c1-9(7-15-2)8-16-12-4-10(6-14)3-11(13)5-12/h3-5,9,15-16H,7-8H2,1-2H3
InChIKeyMWHUHFZYMYYWFV-UHFFFAOYSA-N
XLogP1.96
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-ethoxypropylamino)-5-fluorobenzonitrile
CID 102817349
2-(3-cyano-5-fluoroanilino)-N-propan-2-ylacetamide
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3-[2-(ethylamino)ethylamino]-5-fluorobenzonitrile
CID 102818911
3-fluoro-5-(3,3,3-trifluoropropylamino)benzonitrile
CID 70982475
3-(2-hydroxypropylamino)-5-methylbenzonitrile
CID 130631614
2-[[2-methyl-3-(methylamino)propyl]amino]pyridine-4-carbonitrile
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3-fluoro-5-(pent-4-ynylamino)benzonitrile
CID 106222300
3-fluoro-5-methyl-N-(2-methylpropyl)aniline
CID 75356152
3-fluoro-5-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
CID 114138233
3,5-difluoro-N-(2-methylpropyl)aniline;hydrochloride
CID 47002202
3-fluoro-5-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]benzonitrile
CID 102816061
3-fluoro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile
CID 106148618

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile?
The IUPAC name of 3-fluoro-5-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile (CID 102819211) is 3-fluoro-5-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile?
The canonical SMILES for 3-fluoro-5-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile is CNCC(C)CNc1cc(F)cc(C#N)c1.
What is the InChIKey of 3-fluoro-5-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile?
The InChIKey is MWHUHFZYMYYWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3/c1-9(7-15-2)8-16-12-4-10(6-14)3-11(13)5-12/h3-5,9,15-16H,7-8H2,1-2H3.
What are the key properties of 3-fluoro-5-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile?
3-fluoro-5-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile has a molecular weight of 221.28 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile is sourced from PubChem (CID 102819211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).