2-[(5-fluoro-2-methoxy-N-methylanilino)methyl]butanenitrile

C13H17FN2O — CID 115253621

IUPAC2-[(5-fluoro-2-methoxy-N-methylanilino)methyl]butanenitrile
SMILESCCC(C#N)CN(C)c1cc(F)ccc1OC
InChIInChI=1S/C13H17FN2O/c1-4-10(8-15)9-16(2)12-7-11(14)5-6-13(12)17-3/h5-7,10H,4,9H2,1-3H3
InChIKeyPKMMFSAFHLKISW-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.82
Rot. Bonds5

About 2-[(5-fluoro-2-methoxy-N-methylanilino)methyl]butanenitrile

2-[(5-fluoro-2-methoxy-N-methylanilino)methyl]butanenitrile (PubChem CID 115253621) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-[(5-fluoro-2-methoxy-N-methylanilino)methyl]butanenitrile.

Molecular Properties

Compound Name2-[(5-fluoro-2-methoxy-N-methylanilino)methyl]butanenitrile
PubChem CID115253621
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name2-[(5-fluoro-2-methoxy-N-methylanilino)methyl]butanenitrile
SMILESCCC(C#N)CN(C)c1cc(F)ccc1OC
InChIInChI=1S/C13H17FN2O/c1-4-10(8-15)9-16(2)12-7-11(14)5-6-13(12)17-3/h5-7,10H,4,9H2,1-3H3
InChIKeyPKMMFSAFHLKISW-UHFFFAOYSA-N
XLogP2.82
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-methoxy-N,4,5-trimethylanilino)methyl]butanenitrile
CID 115253639
2-(5-fluoro-2-methoxy-N-methylanilino)propanenitrile
CID 115129963
3-(5-fluoro-2-methoxy-N-methylanilino)-2,2-dimethylpropanenitrile
CID 115233888
2-[(4-ethoxy-3-fluoro-N-methylanilino)methyl]butanenitrile
CID 115253656
2-[[(4-fluorophenyl)methyl-methylamino]methyl]butanenitrile
CID 115253889
N-(5-fluoro-2-methoxyphenyl)-N-methyl-2-(methylaminomethyl)butanamide
CID 115188798
2-[[methyl(naphthalen-1-yl)amino]methyl]butanenitrile
CID 115253733
2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]butanenitrile
CID 115253760
2-[(3-ethyl-4-methoxyphenyl)methyl]butanenitrile
CID 116931524
3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanenitrile
CID 115230942
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]acetonitrile
CID 115131065
2-[(2-methoxy-N,5-dimethylanilino)methyl]butan-1-ol
CID 115250618

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-methoxy-N-methylanilino)methyl]butanenitrile?
The IUPAC name of 2-[(5-fluoro-2-methoxy-N-methylanilino)methyl]butanenitrile (CID 115253621) is 2-[(5-fluoro-2-methoxy-N-methylanilino)methyl]butanenitrile.
What is the SMILES notation for 2-[(5-fluoro-2-methoxy-N-methylanilino)methyl]butanenitrile?
The canonical SMILES for 2-[(5-fluoro-2-methoxy-N-methylanilino)methyl]butanenitrile is CCC(C#N)CN(C)c1cc(F)ccc1OC.
What is the InChIKey of 2-[(5-fluoro-2-methoxy-N-methylanilino)methyl]butanenitrile?
The InChIKey is PKMMFSAFHLKISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-4-10(8-15)9-16(2)12-7-11(14)5-6-13(12)17-3/h5-7,10H,4,9H2,1-3H3.
What are the key properties of 2-[(5-fluoro-2-methoxy-N-methylanilino)methyl]butanenitrile?
2-[(5-fluoro-2-methoxy-N-methylanilino)methyl]butanenitrile has a molecular weight of 236.29 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-methoxy-N-methylanilino)methyl]butanenitrile is sourced from PubChem (CID 115253621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).