3-[(2-cyclopentyloxyethylamino)methyl]-4-fluorobenzonitrile

C15H19FN2O — CID 55261259

IUPAC3-[(2-cyclopentyloxyethylamino)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CNCCOC2CCCC2)c1
InChIInChI=1S/C15H19FN2O/c16-15-6-5-12(10-17)9-13(15)11-18-7-8-19-14-3-1-2-4-14/h5-6,9,14,18H,1-4,7-8,11H2
InChIKeyUDZJZQCMCFHJSP-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.75
Rot. Bonds6

About 3-[(2-cyclopentyloxyethylamino)methyl]-4-fluorobenzonitrile

3-[(2-cyclopentyloxyethylamino)methyl]-4-fluorobenzonitrile (PubChem CID 55261259) has the molecular formula C15H19FN2O and a molecular weight of 262.33 g/mol. Its IUPAC name is 3-[(2-cyclopentyloxyethylamino)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2-cyclopentyloxyethylamino)methyl]-4-fluorobenzonitrile
PubChem CID55261259
Molecular FormulaC15H19FN2O
Molecular Weight262.33 g/mol
Exact Mass262.15
IUPAC Name3-[(2-cyclopentyloxyethylamino)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CNCCOC2CCCC2)c1
InChIInChI=1S/C15H19FN2O/c16-15-6-5-12(10-17)9-13(15)11-18-7-8-19-14-3-1-2-4-14/h5-6,9,14,18H,1-4,7-8,11H2
InChIKeyUDZJZQCMCFHJSP-UHFFFAOYSA-N
XLogP2.75
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.75
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-[(cyclooctylamino)methyl]-4-fluorobenzonitrile
CID 28575792
2-cyclohexyloxy-N-[(2,4-difluorophenyl)methyl]ethanamine
CID 55220336
4-fluoro-3-[(3-phenoxypropylamino)methyl]benzonitrile
CID 62380780
3-[[2-(dimethylamino)ethylamino]methyl]-4-fluorobenzonitrile
CID 28586852
2-cyclopentyloxy-N-[(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 102876414
4-fluoro-3-[(2-methylsulfanylethylamino)methyl]benzonitrile
CID 60716205
4-fluoro-3-[(5-methylhexylamino)methyl]benzonitrile
CID 113287510
N-[(2-bromo-5-chlorophenyl)methyl]-2-cyclopentyloxyethanamine
CID 66161355
2-cyclohexyloxy-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 115968035
4-fluoro-3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 115518185
3-[[2-(4-chlorophenyl)ethylamino]methyl]-4-fluorobenzonitrile
CID 60716219
4-fluoro-3-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 63964690

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclopentyloxyethylamino)methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(2-cyclopentyloxyethylamino)methyl]-4-fluorobenzonitrile (CID 55261259) is 3-[(2-cyclopentyloxyethylamino)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(2-cyclopentyloxyethylamino)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(2-cyclopentyloxyethylamino)methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(CNCCOC2CCCC2)c1.
What is the InChIKey of 3-[(2-cyclopentyloxyethylamino)methyl]-4-fluorobenzonitrile?
The InChIKey is UDZJZQCMCFHJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O/c16-15-6-5-12(10-17)9-13(15)11-18-7-8-19-14-3-1-2-4-14/h5-6,9,14,18H,1-4,7-8,11H2.
What are the key properties of 3-[(2-cyclopentyloxyethylamino)methyl]-4-fluorobenzonitrile?
3-[(2-cyclopentyloxyethylamino)methyl]-4-fluorobenzonitrile has a molecular weight of 262.33 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclopentyloxyethylamino)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 55261259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).