4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-fluorobenzonitrile

C15H22FN3 — CID 115367304

IUPAC4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-fluorobenzonitrile
SMILESCC(C)CC(CN(C)C)Nc1ccc(C#N)c(F)c1
InChIInChI=1S/C15H22FN3/c1-11(2)7-14(10-19(3)4)18-13-6-5-12(9-17)15(16)8-13/h5-6,8,11,14,18H,7,10H2,1-4H3
InChIKeyMZYWSCZCROMQOD-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.09
Rot. Bonds6

About 4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-fluorobenzonitrile

4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-fluorobenzonitrile (PubChem CID 115367304) has the molecular formula C15H22FN3 and a molecular weight of 263.36 g/mol. Its IUPAC name is 4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-fluorobenzonitrile
PubChem CID115367304
Molecular FormulaC15H22FN3
Molecular Weight263.36 g/mol
Exact Mass263.18
IUPAC Name4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-fluorobenzonitrile
SMILESCC(C)CC(CN(C)C)Nc1ccc(C#N)c(F)c1
InChIInChI=1S/C15H22FN3/c1-11(2)7-14(10-19(3)4)18-13-6-5-12(9-17)15(16)8-13/h5-6,8,11,14,18H,7,10H2,1-4H3
InChIKeyMZYWSCZCROMQOD-UHFFFAOYSA-N
XLogP3.09
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(butan-2-ylamino)-2-fluorobenzonitrile
CID 115366955
2-amino-5-[1-(dimethylamino)propan-2-ylamino]benzonitrile
CID 82944887
2-fluoro-4-(octan-4-ylamino)benzonitrile
CID 106024605
2-fluoro-4-(pent-1-yn-3-ylamino)benzonitrile
CID 106230801
2-fluoro-4-(3-hydroxybutylamino)benzonitrile
CID 115367592
2-fluoro-4-(propylamino)benzonitrile
CID 115366947
2-fluoro-4-(hex-1-yn-3-ylamino)benzonitrile
CID 106230857
4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbenzonitrile
CID 81273134
3-fluoro-4-methyl-N-(4-methylpentan-2-yl)aniline
CID 43098407
2-fluoro-4-(1-pyridin-2-ylethylamino)benzonitrile
CID 113295538
2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-5-nitropyridine-3-carbonitrile
CID 62099704
2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-3-nitropyridine-4-carbonitrile
CID 82794892

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-fluorobenzonitrile?
The IUPAC name of 4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-fluorobenzonitrile (CID 115367304) is 4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-fluorobenzonitrile?
The canonical SMILES for 4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-fluorobenzonitrile is CC(C)CC(CN(C)C)Nc1ccc(C#N)c(F)c1.
What is the InChIKey of 4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-fluorobenzonitrile?
The InChIKey is MZYWSCZCROMQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3/c1-11(2)7-14(10-19(3)4)18-13-6-5-12(9-17)15(16)8-13/h5-6,8,11,14,18H,7,10H2,1-4H3.
What are the key properties of 4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-fluorobenzonitrile?
4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-fluorobenzonitrile has a molecular weight of 263.36 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-fluorobenzonitrile is sourced from PubChem (CID 115367304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).