3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanenitrile

C12H15FN2O — CID 115230942

IUPAC3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanenitrile
SMILESCOc1ccc(F)cc1CN(C)CCC#N
InChIInChI=1S/C12H15FN2O/c1-15(7-3-6-14)9-10-8-11(13)4-5-12(10)16-2/h4-5,8H,3,7,9H2,1-2H3
InChIKeyMRWVHZJFHBSDSP-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.18
Rot. Bonds5

About 3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanenitrile

3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanenitrile (PubChem CID 115230942) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanenitrile
PubChem CID115230942
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanenitrile
SMILESCOc1ccc(F)cc1CN(C)CCC#N
InChIInChI=1S/C12H15FN2O/c1-15(7-3-6-14)9-10-8-11(13)4-5-12(10)16-2/h4-5,8H,3,7,9H2,1-2H3
InChIKeyMRWVHZJFHBSDSP-UHFFFAOYSA-N
XLogP2.18
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanenitrile
CID 115231191
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]acetonitrile
CID 115131065
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]ethanethiol
CID 115224056
3-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]propanenitrile
CID 115230987
3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 60988210
3-cyano-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]-N-methylpropanamide
CID 94694137
3-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]propanenitrile
CID 115230970
3-[methyl-[(2,4,6-trimethoxyphenyl)methyl]amino]propanenitrile
CID 115231000
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]acetaldehyde
CID 115223032
4-[(2-methoxy-4,5-dimethylphenyl)methyl-methylamino]butanenitrile
CID 115231797
3-(3-fluoro-4-methoxy-N-methylanilino)propanenitrile
CID 115230729
3-[(3,5-difluorophenyl)methyl-methylamino]propanenitrile
CID 115879627

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanenitrile?
The IUPAC name of 3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanenitrile (CID 115230942) is 3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanenitrile.
What is the SMILES notation for 3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanenitrile?
The canonical SMILES for 3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanenitrile is COc1ccc(F)cc1CN(C)CCC#N.
What is the InChIKey of 3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanenitrile?
The InChIKey is MRWVHZJFHBSDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c1-15(7-3-6-14)9-10-8-11(13)4-5-12(10)16-2/h4-5,8H,3,7,9H2,1-2H3.
What are the key properties of 3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanenitrile?
3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanenitrile has a molecular weight of 222.26 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanenitrile is sourced from PubChem (CID 115230942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).