2-amino-3-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzonitrile

C16H16FN3 — CID 104716936

IUPAC2-amino-3-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzonitrile
SMILESCc1cc(CNc2cccc(C#N)c2N)cc(C)c1F
InChIInChI=1S/C16H16FN3/c1-10-6-12(7-11(2)15(10)17)9-20-14-5-3-4-13(8-18)16(14)19/h3-7,20H,9,19H2,1-2H3
InChIKeyYLQTZKJRPOOOGM-UHFFFAOYSA-N
MW269.32 g/mol
LogP3.51
Rot. Bonds3

About 2-amino-3-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzonitrile

2-amino-3-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzonitrile (PubChem CID 104716936) has the molecular formula C16H16FN3 and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-amino-3-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-amino-3-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzonitrile
PubChem CID104716936
Molecular FormulaC16H16FN3
Molecular Weight269.32 g/mol
Exact Mass269.13
IUPAC Name2-amino-3-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzonitrile
SMILESCc1cc(CNc2cccc(C#N)c2N)cc(C)c1F
InChIInChI=1S/C16H16FN3/c1-10-6-12(7-11(2)15(10)17)9-20-14-5-3-4-13(8-18)16(14)19/h3-7,20H,9,19H2,1-2H3
InChIKeyYLQTZKJRPOOOGM-UHFFFAOYSA-N
XLogP3.51
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-[(4-bromophenyl)methylamino]benzonitrile
CID 104716264
2-amino-3-[(4-propan-2-ylphenyl)methylamino]benzonitrile
CID 104716595
2-amino-3-[(2-methoxyphenyl)methylamino]benzonitrile
CID 104716155
2-[(3,5-dimethylphenyl)methylamino]benzonitrile
CID 54980162
2-amino-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 104716748
2-amino-3-(4-bromo-2,6-dimethylanilino)benzonitrile
CID 104716856
2-[(3,5-difluorophenyl)methylamino]-6-methylbenzonitrile
CID 107802943
2-amino-3-[[2-(trifluoromethyl)phenyl]methylamino]benzonitrile
CID 104716690
2-[(4-bromo-3-methylphenyl)methylamino]benzonitrile
CID 66473176
2-[(3-cyano-4-fluorophenyl)methylamino]-6-methylbenzonitrile
CID 107880704
2-amino-3-[[2-(dimethylamino)-2-methylpropyl]amino]benzonitrile
CID 113444731
2-amino-3-(pyridazin-3-ylmethylamino)benzonitrile
CID 106894766

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzonitrile?
The IUPAC name of 2-amino-3-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzonitrile (CID 104716936) is 2-amino-3-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 2-amino-3-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzonitrile?
The canonical SMILES for 2-amino-3-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzonitrile is Cc1cc(CNc2cccc(C#N)c2N)cc(C)c1F.
What is the InChIKey of 2-amino-3-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzonitrile?
The InChIKey is YLQTZKJRPOOOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3/c1-10-6-12(7-11(2)15(10)17)9-20-14-5-3-4-13(8-18)16(14)19/h3-7,20H,9,19H2,1-2H3.
What are the key properties of 2-amino-3-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzonitrile?
2-amino-3-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzonitrile has a molecular weight of 269.32 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 104716936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).