4-fluoro-3-[2-(propylamino)ethoxymethyl]benzonitrile

C13H17FN2O — CID 62336315

IUPAC4-fluoro-3-[2-(propylamino)ethoxymethyl]benzonitrile
SMILESCCCNCCOCc1cc(C#N)ccc1F
InChIInChI=1S/C13H17FN2O/c1-2-5-16-6-7-17-10-12-8-11(9-15)3-4-13(12)14/h3-4,8,16H,2,5-7,10H2,1H3
InChIKeyJCBNZUKZHOIWCW-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.21
Rot. Bonds7

About 4-fluoro-3-[2-(propylamino)ethoxymethyl]benzonitrile

4-fluoro-3-[2-(propylamino)ethoxymethyl]benzonitrile (PubChem CID 62336315) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 4-fluoro-3-[2-(propylamino)ethoxymethyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[2-(propylamino)ethoxymethyl]benzonitrile
PubChem CID62336315
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name4-fluoro-3-[2-(propylamino)ethoxymethyl]benzonitrile
SMILESCCCNCCOCc1cc(C#N)ccc1F
InChIInChI=1S/C13H17FN2O/c1-2-5-16-6-7-17-10-12-8-11(9-15)3-4-13(12)14/h3-4,8,16H,2,5-7,10H2,1H3
InChIKeyJCBNZUKZHOIWCW-UHFFFAOYSA-N
XLogP2.21
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-fluoro-3-[2-(propylamino)ethoxymethyl]benzonitrile 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

4-fluoro-3-(octoxymethyl)benzonitrile
CID 43128149
4-fluoro-3-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile
CID 103402454
3-fluoro-4-(pentoxymethyl)benzonitrile
CID 43275138
4-fluoro-3-[(methoxyamino)methyl]benzonitrile
CID 60705848
4-fluoro-3-(2-methylbutan-2-yloxymethyl)benzonitrile
CID 29001682
4-fluoro-3-[(2-methylsulfanylethylamino)methyl]benzonitrile
CID 60716205
N-[[4-fluoro-3-(pentoxymethyl)phenyl]methyl]propan-1-amine
CID 107457179
4-fluoro-3-(2-pyridin-2-ylethoxymethyl)benzonitrile
CID 43128871
4-fluoro-3-[(2-methoxyethoxyamino)methyl]benzonitrile
CID 82721801
2-[2-(ethylamino)ethoxymethyl]-4-fluorobenzonitrile
CID 107906413
3-[[2-(dimethylamino)ethylamino]methyl]-4-fluorobenzonitrile
CID 28586852
3-[(2-cyclopentyloxyethylamino)methyl]-4-fluorobenzonitrile
CID 55261259

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[2-(propylamino)ethoxymethyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[2-(propylamino)ethoxymethyl]benzonitrile (CID 62336315) is 4-fluoro-3-[2-(propylamino)ethoxymethyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[2-(propylamino)ethoxymethyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[2-(propylamino)ethoxymethyl]benzonitrile is CCCNCCOCc1cc(C#N)ccc1F.
What is the InChIKey of 4-fluoro-3-[2-(propylamino)ethoxymethyl]benzonitrile?
The InChIKey is JCBNZUKZHOIWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-2-5-16-6-7-17-10-12-8-11(9-15)3-4-13(12)14/h3-4,8,16H,2,5-7,10H2,1H3.
What are the key properties of 4-fluoro-3-[2-(propylamino)ethoxymethyl]benzonitrile?
4-fluoro-3-[2-(propylamino)ethoxymethyl]benzonitrile has a molecular weight of 236.29 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[2-(propylamino)ethoxymethyl]benzonitrile is sourced from PubChem (CID 62336315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).