5-fluoro-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]benzonitrile

C19H22FN3 — CID 133316804

IUPAC5-fluoro-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]benzonitrile
SMILESCC(C)N(C)Cc1ccccc1CNc1ccc(F)cc1C#N
InChIInChI=1S/C19H22FN3/c1-14(2)23(3)13-16-7-5-4-6-15(16)12-22-19-9-8-18(20)10-17(19)11-21/h4-10,14,22H,12-13H2,1-3H3
InChIKeyIMVGOJOWRIFSIZ-UHFFFAOYSA-N
MW311.40 g/mol
LogP4.15
Rot. Bonds6

About 5-fluoro-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]benzonitrile

5-fluoro-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]benzonitrile (PubChem CID 133316804) has the molecular formula C19H22FN3 and a molecular weight of 311.40 g/mol. Its IUPAC name is 5-fluoro-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]benzonitrile
PubChem CID133316804
Molecular FormulaC19H22FN3
Molecular Weight311.40 g/mol
Exact Mass311.18
IUPAC Name5-fluoro-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]benzonitrile
SMILESCC(C)N(C)Cc1ccccc1CNc1ccc(F)cc1C#N
InChIInChI=1S/C19H22FN3/c1-14(2)23(3)13-16-7-5-4-6-15(16)12-22-19-9-8-18(20)10-17(19)11-21/h4-10,14,22H,12-13H2,1-3H3
InChIKeyIMVGOJOWRIFSIZ-UHFFFAOYSA-N
XLogP4.15
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 82015763
2-[(2-ethoxyphenyl)methylamino]-5-fluorobenzonitrile
CID 79033707
5-fluoro-2-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile
CID 63673791
2-[2-[butan-2-yl(methyl)amino]ethylamino]-5-fluorobenzonitrile
CID 114132699
5-fluoro-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
CID 82015186
2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-5-fluorobenzonitrile
CID 133411353
2-[(2,5-dimethylphenyl)methylamino]-5-fluorobenzonitrile
CID 82016482
2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-5-fluorobenzonitrile
CID 133385586
3-[(2-cyano-4-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 79034004
N-(2-cyano-4-fluorophenyl)-2-(2-methylphenyl)acetamide
CID 79955008
2-[3-(dimethylamino)propylamino]-5-fluorobenzonitrile
CID 63673438
2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-fluorobenzonitrile
CID 103760632

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]benzonitrile?
The IUPAC name of 5-fluoro-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]benzonitrile (CID 133316804) is 5-fluoro-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]benzonitrile?
The canonical SMILES for 5-fluoro-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]benzonitrile is CC(C)N(C)Cc1ccccc1CNc1ccc(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]benzonitrile?
The InChIKey is IMVGOJOWRIFSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3/c1-14(2)23(3)13-16-7-5-4-6-15(16)12-22-19-9-8-18(20)10-17(19)11-21/h4-10,14,22H,12-13H2,1-3H3.
What are the key properties of 5-fluoro-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]benzonitrile?
5-fluoro-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]benzonitrile has a molecular weight of 311.40 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]benzonitrile is sourced from PubChem (CID 133316804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).