3-[(2-cyclopentylethylamino)methyl]-2-fluorobenzonitrile

C15H19FN2 — CID 107114440

IUPAC3-[(2-cyclopentylethylamino)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CNCCC2CCCC2)c1F
InChIInChI=1S/C15H19FN2/c16-15-13(10-17)6-3-7-14(15)11-18-9-8-12-4-1-2-5-12/h3,6-7,12,18H,1-2,4-5,8-9,11H2
InChIKeyURXLHYFCIFIFHI-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.37
Rot. Bonds5

About 3-[(2-cyclopentylethylamino)methyl]-2-fluorobenzonitrile

3-[(2-cyclopentylethylamino)methyl]-2-fluorobenzonitrile (PubChem CID 107114440) has the molecular formula C15H19FN2 and a molecular weight of 246.33 g/mol. Its IUPAC name is 3-[(2-cyclopentylethylamino)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2-cyclopentylethylamino)methyl]-2-fluorobenzonitrile
PubChem CID107114440
Molecular FormulaC15H19FN2
Molecular Weight246.33 g/mol
Exact Mass246.15
IUPAC Name3-[(2-cyclopentylethylamino)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CNCCC2CCCC2)c1F
InChIInChI=1S/C15H19FN2/c16-15-13(10-17)6-3-7-14(15)11-18-9-8-12-4-1-2-5-12/h3,6-7,12,18H,1-2,4-5,8-9,11H2
InChIKeyURXLHYFCIFIFHI-UHFFFAOYSA-N
XLogP3.37
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107114649
3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile
CID 107114329
2-cyclopentyl-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 104791607
2-fluoro-3-[[(4-methylcyclohexyl)methylamino]methyl]benzonitrile
CID 107114585
2-fluoro-3-[[(3-hydroxycyclobutyl)methylamino]methyl]benzonitrile
CID 107114660
2-cyclobutyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 107349447
3-(2-cyclobutylethoxymethyl)-2-fluorobenzonitrile
CID 106201634
3-[(2-cyclopentylethylamino)methyl]pyridine-2-carbonitrile
CID 62893680
3-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107114880
2-fluoro-3-[[(2-methylcyclopropyl)methylamino]methyl]benzonitrile
CID 107114810
2-fluoro-3-[[(2-hydroxycycloheptyl)amino]methyl]benzonitrile
CID 107114776
3-[(1-cyclopentylethylamino)methyl]-2-fluorobenzonitrile
CID 104579614

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclopentylethylamino)methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(2-cyclopentylethylamino)methyl]-2-fluorobenzonitrile (CID 107114440) is 3-[(2-cyclopentylethylamino)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(2-cyclopentylethylamino)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(2-cyclopentylethylamino)methyl]-2-fluorobenzonitrile is N#Cc1cccc(CNCCC2CCCC2)c1F.
What is the InChIKey of 3-[(2-cyclopentylethylamino)methyl]-2-fluorobenzonitrile?
The InChIKey is URXLHYFCIFIFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2/c16-15-13(10-17)6-3-7-14(15)11-18-9-8-12-4-1-2-5-12/h3,6-7,12,18H,1-2,4-5,8-9,11H2.
What are the key properties of 3-[(2-cyclopentylethylamino)methyl]-2-fluorobenzonitrile?
3-[(2-cyclopentylethylamino)methyl]-2-fluorobenzonitrile has a molecular weight of 246.33 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclopentylethylamino)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107114440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).