2-[2-(2-aminopropyl)-4-fluorophenoxy]butanenitrile

C13H17FN2O — CID 107700813

IUPAC2-[2-(2-aminopropyl)-4-fluorophenoxy]butanenitrile
SMILESCCC(C#N)Oc1ccc(F)cc1CC(C)N
InChIInChI=1S/C13H17FN2O/c1-3-12(8-15)17-13-5-4-11(14)7-10(13)6-9(2)16/h4-5,7,9,12H,3,6,16H2,1-2H3
InChIKeyWMFQFLQESXYFJT-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.40
Rot. Bonds5

About 2-[2-(2-aminopropyl)-4-fluorophenoxy]butanenitrile

2-[2-(2-aminopropyl)-4-fluorophenoxy]butanenitrile (PubChem CID 107700813) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-[2-(2-aminopropyl)-4-fluorophenoxy]butanenitrile.

Molecular Properties

Compound Name2-[2-(2-aminopropyl)-4-fluorophenoxy]butanenitrile
PubChem CID107700813
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name2-[2-(2-aminopropyl)-4-fluorophenoxy]butanenitrile
SMILESCCC(C#N)Oc1ccc(F)cc1CC(C)N
InChIInChI=1S/C13H17FN2O/c1-3-12(8-15)17-13-5-4-11(14)7-10(13)6-9(2)16/h4-5,7,9,12H,3,6,16H2,1-2H3
InChIKeyWMFQFLQESXYFJT-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

Analyze 2-[2-(2-aminopropyl)-4-fluorophenoxy]butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(2-aminobutyl)-4-fluorophenoxy]propanenitrile
CID 107701489
1-(2-ethoxy-5-fluorophenyl)propan-2-amine
CID 55254144
1-(5-fluoro-2-propoxyphenyl)propan-2-amine
CID 103694484
2-[5-fluoro-2-(1-hydroxyethyl)phenoxy]butanenitrile
CID 63067853
2-[2-(2-aminopropyl)-3-chlorophenoxy]butanenitrile
CID 114321896
1-[2-(2,5-difluorophenoxy)-5-fluorophenyl]propan-2-amine
CID 63803167
2-(2-acetyl-5-fluorophenoxy)butanenitrile
CID 63067645
1-(5-fluoro-2-pent-3-ynoxyphenyl)propan-2-amine
CID 107700673
5-[2-(2-aminobutyl)-4-fluorophenoxy]pentanenitrile
CID 107701603
2-[4-(2-aminoethyl)-2-fluorophenoxy]butanenitrile
CID 107692608
1-[5-fluoro-2-[2-(2-methylpropoxy)ethoxy]phenyl]propan-2-amine
CID 107700851
1-[2-(3,4-difluorophenoxy)-5-fluorophenyl]propan-2-amine
CID 63802818

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminopropyl)-4-fluorophenoxy]butanenitrile?
The IUPAC name of 2-[2-(2-aminopropyl)-4-fluorophenoxy]butanenitrile (CID 107700813) is 2-[2-(2-aminopropyl)-4-fluorophenoxy]butanenitrile.
What is the SMILES notation for 2-[2-(2-aminopropyl)-4-fluorophenoxy]butanenitrile?
The canonical SMILES for 2-[2-(2-aminopropyl)-4-fluorophenoxy]butanenitrile is CCC(C#N)Oc1ccc(F)cc1CC(C)N.
What is the InChIKey of 2-[2-(2-aminopropyl)-4-fluorophenoxy]butanenitrile?
The InChIKey is WMFQFLQESXYFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-3-12(8-15)17-13-5-4-11(14)7-10(13)6-9(2)16/h4-5,7,9,12H,3,6,16H2,1-2H3.
What are the key properties of 2-[2-(2-aminopropyl)-4-fluorophenoxy]butanenitrile?
2-[2-(2-aminopropyl)-4-fluorophenoxy]butanenitrile 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-aminopropyl)-4-fluorophenoxy]butanenitrile is sourced from PubChem (CID 107700813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).