3-[1-(2-fluorophenyl)propylamino]-2-methylpropanenitrile

C13H17FN2 — CID 112676990

IUPAC3-[1-(2-fluorophenyl)propylamino]-2-methylpropanenitrile
SMILESCCC(NCC(C)C#N)c1ccccc1F
InChIInChI=1S/C13H17FN2/c1-3-13(16-9-10(2)8-15)11-6-4-5-7-12(11)14/h4-7,10,13,16H,3,9H2,1-2H3
InChIKeyQMLIUBOXBAUQLH-UHFFFAOYSA-N
MW220.29 g/mol
LogP3.03
Rot. Bonds5

About 3-[1-(2-fluorophenyl)propylamino]-2-methylpropanenitrile

3-[1-(2-fluorophenyl)propylamino]-2-methylpropanenitrile (PubChem CID 112676990) has the molecular formula C13H17FN2 and a molecular weight of 220.29 g/mol. Its IUPAC name is 3-[1-(2-fluorophenyl)propylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[1-(2-fluorophenyl)propylamino]-2-methylpropanenitrile
PubChem CID112676990
Molecular FormulaC13H17FN2
Molecular Weight220.29 g/mol
Exact Mass220.14
IUPAC Name3-[1-(2-fluorophenyl)propylamino]-2-methylpropanenitrile
SMILESCCC(NCC(C)C#N)c1ccccc1F
InChIInChI=1S/C13H17FN2/c1-3-13(16-9-10(2)8-15)11-6-4-5-7-12(11)14/h4-7,10,13,16H,3,9H2,1-2H3
InChIKeyQMLIUBOXBAUQLH-UHFFFAOYSA-N
XLogP3.03
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[1-(2-fluorophenyl)propylamino]-2-methylpropanenitrile 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

N-fluoro-1-(2-fluorophenyl)propan-1-amine
CID 175319126
2-[1-(2-fluorophenyl)propylamino]acetamide
CID 112676826
2-fluoro-N-[1-(2-fluorophenyl)propyl]aniline
CID 112676866
3-[[1-(2-fluorophenyl)propylamino]methyl]hexan-1-ol
CID 103948607
(1S)-2-[[(1R)-1-(2-fluorophenyl)propyl]amino]-1-(furan-2-yl)ethanol
CID 99852082
N-[1-(2-fluorophenyl)propyl]pentan-3-amine
CID 112631369
1-(2-fluorophenyl)-N-(2-methylpropyl)ethane-1,2-diamine
CID 65383918
2-methyl-3-[1-(2-methylphenyl)ethylamino]propanenitrile
CID 60647997
3-[N-ethyl-2-[1-(ethylamino)propyl]anilino]-2-methylpropanenitrile
CID 115995032
1-[1-(2-fluorophenyl)propylamino]-2-methylbutan-2-ol
CID 112633066
N-[1-(2-fluorophenyl)propyl]pyrrol-1-amine
CID 112677047
2-ethyl-N-[1-(2-fluorophenyl)ethyl]butan-1-amine
CID 60664124

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-fluorophenyl)propylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[1-(2-fluorophenyl)propylamino]-2-methylpropanenitrile (CID 112676990) is 3-[1-(2-fluorophenyl)propylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[1-(2-fluorophenyl)propylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[1-(2-fluorophenyl)propylamino]-2-methylpropanenitrile is CCC(NCC(C)C#N)c1ccccc1F.
What is the InChIKey of 3-[1-(2-fluorophenyl)propylamino]-2-methylpropanenitrile?
The InChIKey is QMLIUBOXBAUQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2/c1-3-13(16-9-10(2)8-15)11-6-4-5-7-12(11)14/h4-7,10,13,16H,3,9H2,1-2H3.
What are the key properties of 3-[1-(2-fluorophenyl)propylamino]-2-methylpropanenitrile?
3-[1-(2-fluorophenyl)propylamino]-2-methylpropanenitrile has a molecular weight of 220.29 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-fluorophenyl)propylamino]-2-methylpropanenitrile is sourced from PubChem (CID 112676990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).