4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3,5-difluorobenzonitrile

C15H21F2N3 — CID 107166144

IUPAC4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3,5-difluorobenzonitrile
SMILESCCC(C)N(C)CCNCc1c(F)cc(C#N)cc1F
InChIInChI=1S/C15H21F2N3/c1-4-11(2)20(3)6-5-19-10-13-14(16)7-12(9-18)8-15(13)17/h7-8,11,19H,4-6,10H2,1-3H3
InChIKeyDSNRUMDEBYEOKK-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.66
Rot. Bonds7

About 4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3,5-difluorobenzonitrile

4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3,5-difluorobenzonitrile (PubChem CID 107166144) has the molecular formula C15H21F2N3 and a molecular weight of 281.35 g/mol. Its IUPAC name is 4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3,5-difluorobenzonitrile
PubChem CID107166144
Molecular FormulaC15H21F2N3
Molecular Weight281.35 g/mol
Exact Mass281.17
IUPAC Name4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3,5-difluorobenzonitrile
SMILESCCC(C)N(C)CCNCc1c(F)cc(C#N)cc1F
InChIInChI=1S/C15H21F2N3/c1-4-11(2)20(3)6-5-19-10-13-14(16)7-12(9-18)8-15(13)17/h7-8,11,19H,4-6,10H2,1-3H3
InChIKeyDSNRUMDEBYEOKK-UHFFFAOYSA-N
XLogP2.66
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3,5-difluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-difluoro-4-[(5-methylhexylamino)methyl]benzonitrile
CID 107038759
4-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]-3,5-difluorobenzonitrile
CID 107166852
4-[(2-ethoxyethylamino)methyl]-3,5-difluorobenzonitrile
CID 107037851
3,5-difluoro-4-[(2-methoxyethylamino)methyl]benzonitrile
CID 107037434
3-[2-[(4-cyano-2,6-difluorophenyl)methylamino]ethyl]-1,1-dimethylurea
CID 107038837
4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-3,5-difluorobenzonitrile
CID 107038179
3,5-difluoro-4-[(3-methylsulfonylpropylamino)methyl]benzonitrile
CID 107038100
4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3,5-difluorobenzonitrile
CID 107166910
N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]methanesulfonamide
CID 107165844
3,5-difluoro-4-[[2-(2-fluorophenyl)ethylamino]methyl]benzonitrile
CID 107037514
4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]benzene-1,3-diol
CID 113232266
3,5-difluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile
CID 107038590

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3,5-difluorobenzonitrile (CID 107166144) is 4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3,5-difluorobenzonitrile is CCC(C)N(C)CCNCc1c(F)cc(C#N)cc1F.
What is the InChIKey of 4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3,5-difluorobenzonitrile?
The InChIKey is DSNRUMDEBYEOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3/c1-4-11(2)20(3)6-5-19-10-13-14(16)7-12(9-18)8-15(13)17/h7-8,11,19H,4-6,10H2,1-3H3.
What are the key properties of 4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3,5-difluorobenzonitrile?
4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3,5-difluorobenzonitrile has a molecular weight of 281.35 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3,5-difluorobenzonitrile is sourced from PubChem (CID 107166144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).