3-[[2-(dimethylamino)ethylamino]methyl]-4-fluorobenzonitrile

C12H16FN3 — CID 28586852

IUPAC3-[[2-(dimethylamino)ethylamino]methyl]-4-fluorobenzonitrile
SMILESCN(C)CCNCc1cc(C#N)ccc1F
InChIInChI=1S/C12H16FN3/c1-16(2)6-5-15-9-11-7-10(8-14)3-4-12(11)13/h3-4,7,15H,5-6,9H2,1-2H3
InChIKeyRXZZRTBQDJHTSB-UHFFFAOYSA-N
MW221.28 g/mol
LogP1.35
Rot. Bonds5

About 3-[[2-(dimethylamino)ethylamino]methyl]-4-fluorobenzonitrile

3-[[2-(dimethylamino)ethylamino]methyl]-4-fluorobenzonitrile (PubChem CID 28586852) has the molecular formula C12H16FN3 and a molecular weight of 221.28 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)ethylamino]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[2-(dimethylamino)ethylamino]methyl]-4-fluorobenzonitrile
PubChem CID28586852
Molecular FormulaC12H16FN3
Molecular Weight221.28 g/mol
Exact Mass221.13
IUPAC Name3-[[2-(dimethylamino)ethylamino]methyl]-4-fluorobenzonitrile
SMILESCN(C)CCNCc1cc(C#N)ccc1F
InChIInChI=1S/C12H16FN3/c1-16(2)6-5-15-9-11-7-10(8-14)3-4-12(11)13/h3-4,7,15H,5-6,9H2,1-2H3
InChIKeyRXZZRTBQDJHTSB-UHFFFAOYSA-N
XLogP1.35
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[2-(dimethylamino)ethylamino]methyl]-4-fluorobenzonitrile 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-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-4-fluorobenzonitrile
CID 28568695
4-fluoro-3-[(2-methylsulfanylethylamino)methyl]benzonitrile
CID 60716205
4-fluoro-3-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 63964690
N-[2-[(5-cyano-2-fluorophenyl)methylamino]ethyl]methanesulfonamide
CID 43546043
4-fluoro-3-[(5-methylhexylamino)methyl]benzonitrile
CID 113287510
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
4-fluoro-3-[(3-phenoxypropylamino)methyl]benzonitrile
CID 62380780
3-fluoro-4-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile
CID 62843294
3-[[2-(dimethylamino)ethylamino]methyl]benzonitrile;dihydrochloride
CID 47002374
4-fluoro-3-[(2-methoxypropylamino)methyl]benzonitrile
CID 102698066

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(dimethylamino)ethylamino]methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[[2-(dimethylamino)ethylamino]methyl]-4-fluorobenzonitrile (CID 28586852) is 3-[[2-(dimethylamino)ethylamino]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[[2-(dimethylamino)ethylamino]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[[2-(dimethylamino)ethylamino]methyl]-4-fluorobenzonitrile is CN(C)CCNCc1cc(C#N)ccc1F.
What is the InChIKey of 3-[[2-(dimethylamino)ethylamino]methyl]-4-fluorobenzonitrile?
The InChIKey is RXZZRTBQDJHTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3/c1-16(2)6-5-15-9-11-7-10(8-14)3-4-12(11)13/h3-4,7,15H,5-6,9H2,1-2H3.
What are the key properties of 3-[[2-(dimethylamino)ethylamino]methyl]-4-fluorobenzonitrile?
3-[[2-(dimethylamino)ethylamino]methyl]-4-fluorobenzonitrile has a molecular weight of 221.28 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(dimethylamino)ethylamino]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 28586852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).