3-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-4-fluorobenzonitrile

C16H24FN3 — CID 28568695

IUPAC3-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-4-fluorobenzonitrile
SMILESCC(C)N(CCNCc1cc(C#N)ccc1F)C(C)C
InChIInChI=1S/C16H24FN3/c1-12(2)20(13(3)4)8-7-19-11-15-9-14(10-18)5-6-16(15)17/h5-6,9,12-13,19H,7-8,11H2,1-4H3
InChIKeyGGSQDBDVZDIATA-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.91
Rot. Bonds7

About 3-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-4-fluorobenzonitrile

3-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-4-fluorobenzonitrile (PubChem CID 28568695) has the molecular formula C16H24FN3 and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-4-fluorobenzonitrile
PubChem CID28568695
Molecular FormulaC16H24FN3
Molecular Weight277.39 g/mol
Exact Mass277.20
IUPAC Name3-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-4-fluorobenzonitrile
SMILESCC(C)N(CCNCc1cc(C#N)ccc1F)C(C)C
InChIInChI=1S/C16H24FN3/c1-12(2)20(13(3)4)8-7-19-11-15-9-14(10-18)5-6-16(15)17/h5-6,9,12-13,19H,7-8,11H2,1-4H3
InChIKeyGGSQDBDVZDIATA-UHFFFAOYSA-N
XLogP2.91
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(dimethylamino)ethylamino]methyl]-4-fluorobenzonitrile
CID 28586852
4-fluoro-3-[(5-methylhexylamino)methyl]benzonitrile
CID 113287510
4-fluoro-3-[(2-methylsulfanylethylamino)methyl]benzonitrile
CID 60716205
N-[2-[(5-cyano-2-fluorophenyl)methylamino]ethyl]methanesulfonamide
CID 43546043
4-fluoro-3-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 63964690
4-fluoro-3-[(2-methoxypropylamino)methyl]benzonitrile
CID 102698066
4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzonitrile
CID 52820169
4-fluoro-3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 115518185
3-[[2-(4-chlorophenyl)ethylamino]methyl]-4-fluorobenzonitrile
CID 60716219
4-fluoro-3-[(methoxyamino)methyl]benzonitrile
CID 60705848
3-[(3,3-dimethylbutan-2-ylamino)methyl]-4-fluorobenzonitrile
CID 115627511
4-fluoro-3-[(3-phenoxypropylamino)methyl]benzonitrile
CID 62380780

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-4-fluorobenzonitrile (CID 28568695) is 3-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-4-fluorobenzonitrile is CC(C)N(CCNCc1cc(C#N)ccc1F)C(C)C.
What is the InChIKey of 3-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-4-fluorobenzonitrile?
The InChIKey is GGSQDBDVZDIATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3/c1-12(2)20(13(3)4)8-7-19-11-15-9-14(10-18)5-6-16(15)17/h5-6,9,12-13,19H,7-8,11H2,1-4H3.
What are the key properties of 3-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-4-fluorobenzonitrile?
3-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-4-fluorobenzonitrile has a molecular weight of 277.39 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 28568695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).