3-fluoro-4-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile

C14H20FN3O — CID 62843294

IUPAC3-fluoro-4-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile
SMILESCOCCN(C)CCNCc1ccc(C#N)cc1F
InChIInChI=1S/C14H20FN3O/c1-18(7-8-19-2)6-5-17-11-13-4-3-12(10-16)9-14(13)15/h3-4,9,17H,5-8,11H2,1-2H3
InChIKeyLJTOCORBSIBEEH-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.37
Rot. Bonds8

About 3-fluoro-4-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile

3-fluoro-4-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile (PubChem CID 62843294) has the molecular formula C14H20FN3O and a molecular weight of 265.33 g/mol. Its IUPAC name is 3-fluoro-4-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile
PubChem CID62843294
Molecular FormulaC14H20FN3O
Molecular Weight265.33 g/mol
Exact Mass265.16
IUPAC Name3-fluoro-4-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile
SMILESCOCCN(C)CCNCc1ccc(C#N)cc1F
InChIInChI=1S/C14H20FN3O/c1-18(7-8-19-2)6-5-17-11-13-4-3-12(10-16)9-14(13)15/h3-4,9,17H,5-8,11H2,1-2H3
InChIKeyLJTOCORBSIBEEH-UHFFFAOYSA-N
XLogP1.37
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.37
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

3,5-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzonitrile
CID 81293333
3-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile
CID 62843600
4-[(2-aminoethylamino)methyl]-3-fluorobenzonitrile
CID 62140338
3-[[2-(dimethylamino)ethylamino]methyl]-4-fluorobenzonitrile
CID 28586852
4-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzene-1,3-diol
CID 62842890
3-fluoro-4-[[[2-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 60924442
4-[[2-[ethyl(methyl)amino]ethylamino]methyl]-3-methylbenzonitrile
CID 114480256
4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzonitrile
CID 54942311
3-fluoro-4-[[(4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 28575352
4-[(2,2-dimethylpropylamino)methyl]-3-fluorobenzonitrile
CID 61167615
N-[(2-fluoro-3-methoxyphenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 104791785
3-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzonitrile
CID 113278166

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile (CID 62843294) is 3-fluoro-4-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile is COCCN(C)CCNCc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile?
The InChIKey is LJTOCORBSIBEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O/c1-18(7-8-19-2)6-5-17-11-13-4-3-12(10-16)9-14(13)15/h3-4,9,17H,5-8,11H2,1-2H3.
What are the key properties of 3-fluoro-4-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile?
3-fluoro-4-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile has a molecular weight of 265.33 g/mol, XLogP of 1.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile is sourced from PubChem (CID 62843294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).