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

C13H17FN2O — CID 115231191

IUPAC3-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanenitrile
SMILESCOc1ccc(F)cc1CCN(C)CCC#N
InChIInChI=1S/C13H17FN2O/c1-16(8-3-7-15)9-6-11-10-12(14)4-5-13(11)17-2/h4-5,10H,3,6,8-9H2,1-2H3
InChIKeyRYDMCYNRPGHAPW-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.22
Rot. Bonds6

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

3-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanenitrile (PubChem CID 115231191) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 3-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanenitrile
PubChem CID115231191
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name3-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanenitrile
SMILESCOc1ccc(F)cc1CCN(C)CCC#N
InChIInChI=1S/C13H17FN2O/c1-16(8-3-7-15)9-6-11-10-12(14)4-5-13(11)17-2/h4-5,10H,3,6,8-9H2,1-2H3
InChIKeyRYDMCYNRPGHAPW-UHFFFAOYSA-N
XLogP2.22
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanenitrile
CID 115230942
3-[2-(2-methoxy-4,5-dimethylphenyl)ethyl-methylamino]propanenitrile
CID 115231209
2-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]-2-methylpropanenitrile
CID 115129680
3-cyano-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]-N-methylpropanamide
CID 94694137
2-(5-fluoro-2-methoxyphenyl)-N-(methoxymethyl)-N-methylethanamine
CID 115258985
1-[[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242579
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanenitrile
CID 10083361
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]acetonitrile
CID 115131065
1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-1-methylhydrazine
CID 82282134
2-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]acetic acid
CID 112518374
2-ethyl-N'-[2-(5-fluoro-2-methoxyphenyl)ethyl]-N'-methylpropane-1,3-diamine
CID 115251726
3-(3-fluoro-4-methoxy-N-methylanilino)propanenitrile
CID 115230729

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanenitrile?
The IUPAC name of 3-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanenitrile (CID 115231191) is 3-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanenitrile.
What is the SMILES notation for 3-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanenitrile?
The canonical SMILES for 3-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanenitrile is COc1ccc(F)cc1CCN(C)CCC#N.
What is the InChIKey of 3-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanenitrile?
The InChIKey is RYDMCYNRPGHAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-16(8-3-7-15)9-6-11-10-12(14)4-5-13(11)17-2/h4-5,10H,3,6,8-9H2,1-2H3.
What are the key properties of 3-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanenitrile?
3-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanenitrile has a molecular weight of 236.29 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanenitrile is sourced from PubChem (CID 115231191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).