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

C12H15FN2O — CID 102698066

IUPAC4-fluoro-3-[(2-methoxypropylamino)methyl]benzonitrile
SMILESCOC(C)CNCc1cc(C#N)ccc1F
InChIInChI=1S/C12H15FN2O/c1-9(16-2)7-15-8-11-5-10(6-14)3-4-12(11)13/h3-5,9,15H,7-8H2,1-2H3
InChIKeyKXQMQENLANYIHH-UHFFFAOYSA-N
MW222.26 g/mol
LogP1.82
Rot. Bonds5

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

4-fluoro-3-[(2-methoxypropylamino)methyl]benzonitrile (PubChem CID 102698066) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 4-fluoro-3-[(2-methoxypropylamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[(2-methoxypropylamino)methyl]benzonitrile
PubChem CID102698066
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name4-fluoro-3-[(2-methoxypropylamino)methyl]benzonitrile
SMILESCOC(C)CNCc1cc(C#N)ccc1F
InChIInChI=1S/C12H15FN2O/c1-9(16-2)7-15-8-11-5-10(6-14)3-4-12(11)13/h3-5,9,15H,7-8H2,1-2H3
InChIKeyKXQMQENLANYIHH-UHFFFAOYSA-N
XLogP1.82
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[(methoxyamino)methyl]benzonitrile
CID 60705848
2-methoxy-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine
CID 102795122
3-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-4-fluorobenzonitrile
CID 28568695
4-fluoro-3-[(5-methylhexylamino)methyl]benzonitrile
CID 113287510
3-[[2-(dimethylamino)ethylamino]methyl]-4-fluorobenzonitrile
CID 28586852
3-[(3,3-dimethylbutan-2-ylamino)methyl]-4-fluorobenzonitrile
CID 115627511
4-fluoro-3-[(2-methylsulfanylethylamino)methyl]benzonitrile
CID 60716205
4-fluoro-3-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]benzonitrile
CID 81368640
4-fluoro-3-[(2-methoxyethoxyamino)methyl]benzonitrile
CID 82721801
3-fluoro-4-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile
CID 63964066
4-fluoro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile
CID 81348169
4-fluoro-3-[(4-hydroxybutan-2-ylamino)methyl]benzonitrile
CID 83178013

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(2-methoxypropylamino)methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[(2-methoxypropylamino)methyl]benzonitrile (CID 102698066) is 4-fluoro-3-[(2-methoxypropylamino)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[(2-methoxypropylamino)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[(2-methoxypropylamino)methyl]benzonitrile is COC(C)CNCc1cc(C#N)ccc1F.
What is the InChIKey of 4-fluoro-3-[(2-methoxypropylamino)methyl]benzonitrile?
The InChIKey is KXQMQENLANYIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c1-9(16-2)7-15-8-11-5-10(6-14)3-4-12(11)13/h3-5,9,15H,7-8H2,1-2H3.
What are the key properties of 4-fluoro-3-[(2-methoxypropylamino)methyl]benzonitrile?
4-fluoro-3-[(2-methoxypropylamino)methyl]benzonitrile has a molecular weight of 222.26 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(2-methoxypropylamino)methyl]benzonitrile is sourced from PubChem (CID 102698066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).