4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-3,5-difluorobenzonitrile

C15H21F2N3 — CID 107038179

IUPAC4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-3,5-difluorobenzonitrile
SMILESCC(C)C(CN(C)C)NCc1c(F)cc(C#N)cc1F
InChIInChI=1S/C15H21F2N3/c1-10(2)15(9-20(3)4)19-8-12-13(16)5-11(7-18)6-14(12)17/h5-6,10,15,19H,8-9H2,1-4H3
InChIKeyJKKZSYQCURVFHP-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.51
Rot. Bonds6

About 4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-3,5-difluorobenzonitrile

4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-3,5-difluorobenzonitrile (PubChem CID 107038179) has the molecular formula C15H21F2N3 and a molecular weight of 281.35 g/mol. Its IUPAC name is 4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-3,5-difluorobenzonitrile
PubChem CID107038179
Molecular FormulaC15H21F2N3
Molecular Weight281.35 g/mol
Exact Mass281.17
IUPAC Name4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-3,5-difluorobenzonitrile
SMILESCC(C)C(CN(C)C)NCc1c(F)cc(C#N)cc1F
InChIInChI=1S/C15H21F2N3/c1-10(2)15(9-20(3)4)19-8-12-13(16)5-11(7-18)6-14(12)17/h5-6,10,15,19H,8-9H2,1-4H3
InChIKeyJKKZSYQCURVFHP-UHFFFAOYSA-N
XLogP2.51
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-difluoro-4-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile
CID 106348887
3,5-difluoro-4-[(5-methylhexylamino)methyl]benzonitrile
CID 107038759
3,5-difluoro-4-[(1-pyridin-4-ylethylamino)methyl]benzonitrile
CID 107037630
3-[(4-cyano-2,6-difluorophenyl)methylamino]butanamide
CID 107038987
4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3,5-difluorobenzonitrile
CID 107166144
1-N,1-N,3-trimethyl-2-N-[(2,4,6-trimethylphenyl)methyl]butane-1,2-diamine
CID 61476145
2-N-[(3,5-difluorophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 113338404
ethyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]propanoate
CID 107038183
2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]acetonitrile
CID 61480297
3,5-difluoro-4-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 107038679
2-[(4-cyano-2,6-difluorophenyl)methylamino]-N-propylpropanamide
CID 107037878
3,5-difluoro-4-[(1-pyridin-2-ylethylamino)methyl]benzonitrile
CID 107037642

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-3,5-difluorobenzonitrile (CID 107038179) is 4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-3,5-difluorobenzonitrile is CC(C)C(CN(C)C)NCc1c(F)cc(C#N)cc1F.
What is the InChIKey of 4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-3,5-difluorobenzonitrile?
The InChIKey is JKKZSYQCURVFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3/c1-10(2)15(9-20(3)4)19-8-12-13(16)5-11(7-18)6-14(12)17/h5-6,10,15,19H,8-9H2,1-4H3.
What are the key properties of 4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-3,5-difluorobenzonitrile?
4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-3,5-difluorobenzonitrile has a molecular weight of 281.35 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-3,5-difluorobenzonitrile is sourced from PubChem (CID 107038179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).