4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]butanenitrile

C13H17FN2O — CID 75443103

IUPAC4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]butanenitrile
SMILESCOc1cccc(F)c1C(C)NCCCC#N
InChIInChI=1S/C13H17FN2O/c1-10(16-9-4-3-8-15)13-11(14)6-5-7-12(13)17-2/h5-7,10,16H,3-4,9H2,1-2H3
InChIKeySVSNACLLQJYEIG-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.79
Rot. Bonds6

About 4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]butanenitrile

4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]butanenitrile (PubChem CID 75443103) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]butanenitrile.

Molecular Properties

Compound Name4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]butanenitrile
PubChem CID75443103
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]butanenitrile
SMILESCOc1cccc(F)c1C(C)NCCCC#N
InChIInChI=1S/C13H17FN2O/c1-10(16-9-4-3-8-15)13-11(14)6-5-7-12(13)17-2/h5-7,10,16H,3-4,9H2,1-2H3
InChIKeySVSNACLLQJYEIG-UHFFFAOYSA-N
XLogP2.79
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-4-methoxybutan-1-amine
CID 112700153
N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 113350949
4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]butanenitrile
CID 81387219
N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-2-methylpropan-1-amine
CID 115704747
1-(2-fluoro-6-methoxyphenyl)-N-(2-methylsulfonylethyl)ethanamine
CID 112700351
N-(2-cyclobutylethyl)-1-(2-fluoro-6-methoxyphenyl)ethanamine
CID 115893437
N-ethyl-1-[2-fluoro-6-(2-methoxyphenoxy)phenyl]ethanamine
CID 43285597
1-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 112700389
N-benzyl-1-(2-fluoro-6-methoxyphenyl)ethanamine
CID 115655768
1-(2-fluoro-6-methoxyphenyl)-N-(pyridin-4-ylmethyl)ethanamine
CID 112695110
N-[1-(2-fluoro-6-methoxyphenyl)ethyl]propan-2-amine
CID 115705454
N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-3-methoxy-2-methylpropan-1-amine
CID 112700304

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]butanenitrile?
The IUPAC name of 4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]butanenitrile (CID 75443103) is 4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]butanenitrile.
What is the SMILES notation for 4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]butanenitrile?
The canonical SMILES for 4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]butanenitrile is COc1cccc(F)c1C(C)NCCCC#N.
What is the InChIKey of 4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]butanenitrile?
The InChIKey is SVSNACLLQJYEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-10(16-9-4-3-8-15)13-11(14)6-5-7-12(13)17-2/h5-7,10,16H,3-4,9H2,1-2H3.
What are the key properties of 4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]butanenitrile?
4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]butanenitrile has a molecular weight of 236.29 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]butanenitrile is sourced from PubChem (CID 75443103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).