2-[[(1-cyclopropylpyrrolidin-3-yl)methylamino]methyl]-4-fluorobenzonitrile

C16H20FN3 — CID 107903968

IUPAC2-[[(1-cyclopropylpyrrolidin-3-yl)methylamino]methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1CNCC1CCN(C2CC2)C1
InChIInChI=1S/C16H20FN3/c17-15-2-1-13(8-18)14(7-15)10-19-9-12-5-6-20(11-12)16-3-4-16/h1-2,7,12,16,19H,3-6,9-11H2
InChIKeyHSIZXMSDZOAQPO-UHFFFAOYSA-N
MW273.35 g/mol
LogP2.27
Rot. Bonds5

About 2-[[(1-cyclopropylpyrrolidin-3-yl)methylamino]methyl]-4-fluorobenzonitrile

2-[[(1-cyclopropylpyrrolidin-3-yl)methylamino]methyl]-4-fluorobenzonitrile (PubChem CID 107903968) has the molecular formula C16H20FN3 and a molecular weight of 273.35 g/mol. Its IUPAC name is 2-[[(1-cyclopropylpyrrolidin-3-yl)methylamino]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[(1-cyclopropylpyrrolidin-3-yl)methylamino]methyl]-4-fluorobenzonitrile
PubChem CID107903968
Molecular FormulaC16H20FN3
Molecular Weight273.35 g/mol
Exact Mass273.16
IUPAC Name2-[[(1-cyclopropylpyrrolidin-3-yl)methylamino]methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1CNCC1CCN(C2CC2)C1
InChIInChI=1S/C16H20FN3/c17-15-2-1-13(8-18)14(7-15)10-19-9-12-5-6-20(11-12)16-3-4-16/h1-2,7,12,16,19H,3-6,9-11H2
InChIKeyHSIZXMSDZOAQPO-UHFFFAOYSA-N
XLogP2.27
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-2-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]benzonitrile
CID 107903932
N-[(2-chloro-5-fluorophenyl)methyl]-1-(1-cyclopropylpyrrolidin-3-yl)methanamine
CID 102615523
1-(1-cyclopropylpyrrolidin-3-yl)-N-[(2,3-difluorophenyl)methyl]methanamine
CID 54881039
2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 103760705
2-[(2-cyano-5-fluorophenyl)methylamino]-N-cyclopropylacetamide
CID 107903904
4-fluoro-2-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile
CID 107904494
2-[(2,2-dicyclopropylethylamino)methyl]-4-fluorobenzonitrile
CID 107904450
4-bromo-2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]benzonitrile
CID 114905244
2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-1-(2,5-difluorophenyl)ethanol
CID 60976055
4-fluoro-2-[[4-(propylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 107909140
1-(1-cyclopropylpyrrolidin-3-yl)-N-[(2,3-dimethoxyphenyl)methyl]methanamine
CID 60761267
1-[(3R)-1-cyclopropylpyrrolidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine
CID 93302744

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-cyclopropylpyrrolidin-3-yl)methylamino]methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[[(1-cyclopropylpyrrolidin-3-yl)methylamino]methyl]-4-fluorobenzonitrile (CID 107903968) is 2-[[(1-cyclopropylpyrrolidin-3-yl)methylamino]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[[(1-cyclopropylpyrrolidin-3-yl)methylamino]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[[(1-cyclopropylpyrrolidin-3-yl)methylamino]methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)cc1CNCC1CCN(C2CC2)C1.
What is the InChIKey of 2-[[(1-cyclopropylpyrrolidin-3-yl)methylamino]methyl]-4-fluorobenzonitrile?
The InChIKey is HSIZXMSDZOAQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3/c17-15-2-1-13(8-18)14(7-15)10-19-9-12-5-6-20(11-12)16-3-4-16/h1-2,7,12,16,19H,3-6,9-11H2.
What are the key properties of 2-[[(1-cyclopropylpyrrolidin-3-yl)methylamino]methyl]-4-fluorobenzonitrile?
2-[[(1-cyclopropylpyrrolidin-3-yl)methylamino]methyl]-4-fluorobenzonitrile has a molecular weight of 273.35 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-cyclopropylpyrrolidin-3-yl)methylamino]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107903968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).