2-[2-(2-aminobutyl)-4-fluorophenoxy]propanenitrile

C13H17FN2O — CID 107701489

IUPAC2-[2-(2-aminobutyl)-4-fluorophenoxy]propanenitrile
SMILESCCC(N)Cc1cc(F)ccc1OC(C)C#N
InChIInChI=1S/C13H17FN2O/c1-3-12(16)7-10-6-11(14)4-5-13(10)17-9(2)8-15/h4-6,9,12H,3,7,16H2,1-2H3
InChIKeyGIXKLKILWKXJHO-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.40
Rot. Bonds5

About 2-[2-(2-aminobutyl)-4-fluorophenoxy]propanenitrile

2-[2-(2-aminobutyl)-4-fluorophenoxy]propanenitrile (PubChem CID 107701489) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-[2-(2-aminobutyl)-4-fluorophenoxy]propanenitrile.

Molecular Properties

Compound Name2-[2-(2-aminobutyl)-4-fluorophenoxy]propanenitrile
PubChem CID107701489
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name2-[2-(2-aminobutyl)-4-fluorophenoxy]propanenitrile
SMILESCCC(N)Cc1cc(F)ccc1OC(C)C#N
InChIInChI=1S/C13H17FN2O/c1-3-12(16)7-10-6-11(14)4-5-13(10)17-9(2)8-15/h4-6,9,12H,3,7,16H2,1-2H3
InChIKeyGIXKLKILWKXJHO-UHFFFAOYSA-N
XLogP2.40
TPSA59.04 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 ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-aminopropyl)-4-fluorophenoxy]butanenitrile
CID 107700813
2-[4-fluoro-2-(methylaminomethyl)phenoxy]propanenitrile
CID 107695075
2-[2-(2-aminobutyl)-4-fluorophenoxy]-N-methylpropanamide
CID 107701346
5-[2-(2-aminobutyl)-4-fluorophenoxy]pentanenitrile
CID 107701603
methyl 2-[2-(2-aminobutyl)-4-fluorophenoxy]propanoate
CID 107701262
2-[4-fluoro-2-[(2-methylpropylamino)methyl]phenoxy]propanenitrile
CID 107696719
1-(5-fluoro-2-propoxyphenyl)butan-2-amine;hydrochloride
CID 170890525
2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]propanenitrile
CID 63320250
1-(5-fluoro-2-heptoxyphenyl)butan-2-amine
CID 107701259
1-[2-(4-ethylphenoxy)-5-fluorophenyl]butan-2-amine
CID 63815425
1-(5-fluoro-2-pent-4-ynoxyphenyl)butan-2-amine
CID 107701484
1-[2-(3-chloro-2-fluorophenoxy)-5-fluorophenyl]butan-2-amine
CID 116690754

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminobutyl)-4-fluorophenoxy]propanenitrile?
The IUPAC name of 2-[2-(2-aminobutyl)-4-fluorophenoxy]propanenitrile (CID 107701489) is 2-[2-(2-aminobutyl)-4-fluorophenoxy]propanenitrile.
What is the SMILES notation for 2-[2-(2-aminobutyl)-4-fluorophenoxy]propanenitrile?
The canonical SMILES for 2-[2-(2-aminobutyl)-4-fluorophenoxy]propanenitrile is CCC(N)Cc1cc(F)ccc1OC(C)C#N.
What is the InChIKey of 2-[2-(2-aminobutyl)-4-fluorophenoxy]propanenitrile?
The InChIKey is GIXKLKILWKXJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-3-12(16)7-10-6-11(14)4-5-13(10)17-9(2)8-15/h4-6,9,12H,3,7,16H2,1-2H3.
What are the key properties of 2-[2-(2-aminobutyl)-4-fluorophenoxy]propanenitrile?
2-[2-(2-aminobutyl)-4-fluorophenoxy]propanenitrile has a molecular weight of 236.29 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminobutyl)-4-fluorophenoxy]propanenitrile is sourced from PubChem (CID 107701489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).