4-fluoro-2-[(3-propoxypropylamino)methyl]benzonitrile

C14H19FN2O — CID 107904680

IUPAC4-fluoro-2-[(3-propoxypropylamino)methyl]benzonitrile
SMILESCCCOCCCNCc1cc(F)ccc1C#N
InChIInChI=1S/C14H19FN2O/c1-2-7-18-8-3-6-17-11-13-9-14(15)5-4-12(13)10-16/h4-5,9,17H,2-3,6-8,11H2,1H3
InChIKeyXDIOXSYESORFLK-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.60
Rot. Bonds8

About 4-fluoro-2-[(3-propoxypropylamino)methyl]benzonitrile

4-fluoro-2-[(3-propoxypropylamino)methyl]benzonitrile (PubChem CID 107904680) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is 4-fluoro-2-[(3-propoxypropylamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[(3-propoxypropylamino)methyl]benzonitrile
PubChem CID107904680
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name4-fluoro-2-[(3-propoxypropylamino)methyl]benzonitrile
SMILESCCCOCCCNCc1cc(F)ccc1C#N
InChIInChI=1S/C14H19FN2O/c1-2-7-18-8-3-6-17-11-13-9-14(15)5-4-12(13)10-16/h4-5,9,17H,2-3,6-8,11H2,1H3
InChIKeyXDIOXSYESORFLK-UHFFFAOYSA-N
XLogP2.60
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.60
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

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CID 107904656
2-[(decylamino)methyl]-4-fluorobenzonitrile
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2-[2-(ethylamino)ethoxymethyl]-4-fluorobenzonitrile
CID 107906413
4-fluoro-2-[[2-(4-fluorophenyl)ethylamino]methyl]benzonitrile
CID 107903670
N-[(2-bromo-5-fluorophenyl)methyl]-2-propoxyethanamine
CID 106451724
4-fluoro-2-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile
CID 107904494
N-[(2-chloro-5-fluorophenyl)methyl]-3-ethoxypropan-1-amine
CID 102615423
5-fluoro-2-(2-propoxyethoxy)benzonitrile
CID 63684547
4-fluoro-2-[(2-methylprop-2-enylamino)methyl]benzonitrile
CID 107904916
4-fluoro-2-[(pentan-2-ylamino)methyl]benzonitrile
CID 107903665
3-(2-chloroethoxy)-N-[(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 106306235
2-[(2,2-dicyclopropylethylamino)methyl]-4-fluorobenzonitrile
CID 107904450

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(3-propoxypropylamino)methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[(3-propoxypropylamino)methyl]benzonitrile (CID 107904680) is 4-fluoro-2-[(3-propoxypropylamino)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[(3-propoxypropylamino)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[(3-propoxypropylamino)methyl]benzonitrile is CCCOCCCNCc1cc(F)ccc1C#N.
What is the InChIKey of 4-fluoro-2-[(3-propoxypropylamino)methyl]benzonitrile?
The InChIKey is XDIOXSYESORFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O/c1-2-7-18-8-3-6-17-11-13-9-14(15)5-4-12(13)10-16/h4-5,9,17H,2-3,6-8,11H2,1H3.
What are the key properties of 4-fluoro-2-[(3-propoxypropylamino)methyl]benzonitrile?
4-fluoro-2-[(3-propoxypropylamino)methyl]benzonitrile has a molecular weight of 250.32 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(3-propoxypropylamino)methyl]benzonitrile is sourced from PubChem (CID 107904680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).