4-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]-3,5-difluorobenzonitrile

C14H19F2N3O — CID 107166852

IUPAC4-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]-3,5-difluorobenzonitrile
SMILESCN(C)CCOCCNCc1c(F)cc(C#N)cc1F
InChIInChI=1S/C14H19F2N3O/c1-19(2)4-6-20-5-3-18-10-12-13(15)7-11(9-17)8-14(12)16/h7-8,18H,3-6,10H2,1-2H3
InChIKeyQTQQCXVBOJOFTO-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.50
Rot. Bonds8

About 4-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]-3,5-difluorobenzonitrile

4-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]-3,5-difluorobenzonitrile (PubChem CID 107166852) has the molecular formula C14H19F2N3O and a molecular weight of 283.32 g/mol. Its IUPAC name is 4-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]-3,5-difluorobenzonitrile
PubChem CID107166852
Molecular FormulaC14H19F2N3O
Molecular Weight283.32 g/mol
Exact Mass283.15
IUPAC Name4-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]-3,5-difluorobenzonitrile
SMILESCN(C)CCOCCNCc1c(F)cc(C#N)cc1F
InChIInChI=1S/C14H19F2N3O/c1-19(2)4-6-20-5-3-18-10-12-13(15)7-11(9-17)8-14(12)16/h7-8,18H,3-6,10H2,1-2H3
InChIKeyQTQQCXVBOJOFTO-UHFFFAOYSA-N
XLogP1.50
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-ethoxyethylamino)methyl]-3,5-difluorobenzonitrile
CID 107037851
3,5-difluoro-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]benzonitrile
CID 107038407
3,5-difluoro-4-[(2-methoxyethylamino)methyl]benzonitrile
CID 107037434
4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3,5-difluorobenzonitrile
CID 107166910
2-[2-[(4-cyano-2,6-difluorophenyl)methylamino]ethoxy]acetamide
CID 106235036
4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3,5-difluorobenzonitrile
CID 107166144
2-[2-(dimethylamino)ethoxy]-N-[(2,4,6-trimethylphenyl)methyl]ethanamine
CID 104931875
3-[2-[(4-cyano-2,6-difluorophenyl)methylamino]ethyl]-1,1-dimethylurea
CID 107038837
3,5-difluoro-4-[(3-methylsulfonylpropylamino)methyl]benzonitrile
CID 107038100
3,5-difluoro-4-[(5-methylhexylamino)methyl]benzonitrile
CID 107038759
3-[[2-(dimethylamino)ethylamino]methyl]-4-fluorobenzonitrile
CID 28586852
N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]methanesulfonamide
CID 107165844

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]-3,5-difluorobenzonitrile (CID 107166852) is 4-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]-3,5-difluorobenzonitrile is CN(C)CCOCCNCc1c(F)cc(C#N)cc1F.
What is the InChIKey of 4-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]-3,5-difluorobenzonitrile?
The InChIKey is QTQQCXVBOJOFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O/c1-19(2)4-6-20-5-3-18-10-12-13(15)7-11(9-17)8-14(12)16/h7-8,18H,3-6,10H2,1-2H3.
What are the key properties of 4-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]-3,5-difluorobenzonitrile?
4-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]-3,5-difluorobenzonitrile has a molecular weight of 283.32 g/mol, XLogP of 1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]-3,5-difluorobenzonitrile is sourced from PubChem (CID 107166852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).