3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]-2-methylpropanenitrile

C13H17FN2O — CID 83076076

IUPAC3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]-2-methylpropanenitrile
SMILESCOc1cc(C(C)NCC(C)C#N)ccc1F
InChIInChI=1S/C13H17FN2O/c1-9(7-15)8-16-10(2)11-4-5-12(14)13(6-11)17-3/h4-6,9-10,16H,8H2,1-3H3
InChIKeyFKLSTNCUCFSXFY-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.64
Rot. Bonds5

About 3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]-2-methylpropanenitrile

3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]-2-methylpropanenitrile (PubChem CID 83076076) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]-2-methylpropanenitrile
PubChem CID83076076
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]-2-methylpropanenitrile
SMILESCOc1cc(C(C)NCC(C)C#N)ccc1F
InChIInChI=1S/C13H17FN2O/c1-9(7-15)8-16-10(2)11-4-5-12(14)13(6-11)17-3/h4-6,9-10,16H,8H2,1-3H3
InChIKeyFKLSTNCUCFSXFY-UHFFFAOYSA-N
XLogP2.64
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-2,2-dimethoxyethanamine
CID 83075210
1-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 82994461
2,2-diethoxy-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]ethanamine
CID 83075998
3-fluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]propan-1-amine
CID 115894721
3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methylpropanenitrile
CID 81365817
N-[(3,4-difluorophenyl)methyl]-1-(4-fluoro-3-methoxyphenyl)ethanamine
CID 82878666
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]pentan-1-amine
CID 82993667
methyl 2-[1-(4-fluoro-3-methoxyphenyl)ethylamino]acetate
CID 83069869
N-(2-ethoxyethyl)-1-(4-fluoro-3-methoxyphenyl)ethanamine
CID 82994797
(2S)-2-methyl-3-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]propanenitrile
CID 94161296
(2R)-2-amino-2-(4-fluoro-3-methoxyphenyl)acetonitrile
CID 130723637
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N',N'-dimethylbutane-1,4-diamine
CID 82994195

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]-2-methylpropanenitrile (CID 83076076) is 3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]-2-methylpropanenitrile is COc1cc(C(C)NCC(C)C#N)ccc1F.
What is the InChIKey of 3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]-2-methylpropanenitrile?
The InChIKey is FKLSTNCUCFSXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-9(7-15)8-16-10(2)11-4-5-12(14)13(6-11)17-3/h4-6,9-10,16H,8H2,1-3H3.
What are the key properties of 3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]-2-methylpropanenitrile?
3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]-2-methylpropanenitrile has a molecular weight of 236.29 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]-2-methylpropanenitrile is sourced from PubChem (CID 83076076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).