2-amino-3-(2-but-3-enoxy-5-fluorophenyl)propanenitrile

C13H15FN2O — CID 118308834

IUPAC2-amino-3-(2-but-3-enoxy-5-fluorophenyl)propanenitrile
SMILESC=CCCOc1ccc(F)cc1CC(N)C#N
InChIInChI=1S/C13H15FN2O/c1-2-3-6-17-13-5-4-11(14)7-10(13)8-12(16)9-15/h2,4-5,7,12H,1,3,6,8,16H2
InChIKeyOIZFAVQMACAVTL-UHFFFAOYSA-N
MW234.27 g/mol
LogP2.17
Rot. Bonds6

About 2-amino-3-(2-but-3-enoxy-5-fluorophenyl)propanenitrile

2-amino-3-(2-but-3-enoxy-5-fluorophenyl)propanenitrile (PubChem CID 118308834) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 2-amino-3-(2-but-3-enoxy-5-fluorophenyl)propanenitrile.

Molecular Properties

Compound Name2-amino-3-(2-but-3-enoxy-5-fluorophenyl)propanenitrile
PubChem CID118308834
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name2-amino-3-(2-but-3-enoxy-5-fluorophenyl)propanenitrile
SMILESC=CCCOc1ccc(F)cc1CC(N)C#N
InChIInChI=1S/C13H15FN2O/c1-2-3-6-17-13-5-4-11(14)7-10(13)8-12(16)9-15/h2,4-5,7,12H,1,3,6,8,16H2
InChIKeyOIZFAVQMACAVTL-UHFFFAOYSA-N
XLogP2.17
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(2-aminobutyl)-4-fluorophenoxy]pentanenitrile
CID 107701603
1-(5-fluoro-2-propoxyphenyl)propan-2-amine
CID 103694484
2-[2-(2-aminopropyl)-4-fluorophenoxy]butanenitrile
CID 107700813
2-(2-but-3-enoxyphenyl)acetonitrile
CID 118308847
1-(5-fluoro-2-pent-4-ynoxyphenyl)butan-2-amine
CID 107701484
1-(5-fluoro-2-pent-3-ynoxyphenyl)propan-2-amine
CID 107700673
2-but-3-enyl-1-ethoxy-4-fluorobenzene
CID 83944059
1-(5-fluoro-2-propoxyphenyl)butan-2-amine;hydrochloride
CID 170890525
1-(2-ethoxy-5-fluorophenyl)propan-2-amine
CID 55254144
5-[2-(chloromethyl)-4-fluorophenoxy]pentanenitrile
CID 107698739
1-[5-fluoro-2-[2-(2-methylpropoxy)ethoxy]phenyl]propan-2-amine
CID 107700851
1-(5-fluoro-2-heptoxyphenyl)butan-2-amine
CID 107701259

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-but-3-enoxy-5-fluorophenyl)propanenitrile?
The IUPAC name of 2-amino-3-(2-but-3-enoxy-5-fluorophenyl)propanenitrile (CID 118308834) is 2-amino-3-(2-but-3-enoxy-5-fluorophenyl)propanenitrile.
What is the SMILES notation for 2-amino-3-(2-but-3-enoxy-5-fluorophenyl)propanenitrile?
The canonical SMILES for 2-amino-3-(2-but-3-enoxy-5-fluorophenyl)propanenitrile is C=CCCOc1ccc(F)cc1CC(N)C#N.
What is the InChIKey of 2-amino-3-(2-but-3-enoxy-5-fluorophenyl)propanenitrile?
The InChIKey is OIZFAVQMACAVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c1-2-3-6-17-13-5-4-11(14)7-10(13)8-12(16)9-15/h2,4-5,7,12H,1,3,6,8,16H2.
What are the key properties of 2-amino-3-(2-but-3-enoxy-5-fluorophenyl)propanenitrile?
2-amino-3-(2-but-3-enoxy-5-fluorophenyl)propanenitrile has a molecular weight of 234.27 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-but-3-enoxy-5-fluorophenyl)propanenitrile is sourced from PubChem (CID 118308834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).