3-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-ethylamino]propanenitrile

C15H18FN3 — CID 54988651

IUPAC3-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-ethylamino]propanenitrile
SMILESCCN(CCC#N)Cc1ccc(F)cc1C#CCN
InChIInChI=1S/C15H18FN3/c1-2-19(10-4-9-18)12-14-6-7-15(16)11-13(14)5-3-8-17/h6-7,11H,2,4,8,10,12,17H2,1H3
InChIKeyNAPYRLSEIMNUNB-UHFFFAOYSA-N
MW259.33 g/mol
LogP1.87
Rot. Bonds5

About 3-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-ethylamino]propanenitrile

3-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-ethylamino]propanenitrile (PubChem CID 54988651) has the molecular formula C15H18FN3 and a molecular weight of 259.33 g/mol. Its IUPAC name is 3-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-ethylamino]propanenitrile
PubChem CID54988651
Molecular FormulaC15H18FN3
Molecular Weight259.33 g/mol
Exact Mass259.15
IUPAC Name3-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-ethylamino]propanenitrile
SMILESCCN(CCC#N)Cc1ccc(F)cc1C#CCN
InChIInChI=1S/C15H18FN3/c1-2-19(10-4-9-18)12-14-6-7-15(16)11-13(14)5-3-8-17/h6-7,11H,2,4,8,10,12,17H2,1H3
InChIKeyNAPYRLSEIMNUNB-UHFFFAOYSA-N
XLogP1.87
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-ethylamino]propanenitrile?
The IUPAC name of 3-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-ethylamino]propanenitrile (CID 54988651) is 3-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-ethylamino]propanenitrile.
What is the SMILES notation for 3-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-ethylamino]propanenitrile?
The canonical SMILES for 3-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-ethylamino]propanenitrile is CCN(CCC#N)Cc1ccc(F)cc1C#CCN.
What is the InChIKey of 3-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-ethylamino]propanenitrile?
The InChIKey is NAPYRLSEIMNUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3/c1-2-19(10-4-9-18)12-14-6-7-15(16)11-13(14)5-3-8-17/h6-7,11H,2,4,8,10,12,17H2,1H3.
What are the key properties of 3-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-ethylamino]propanenitrile?
3-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-ethylamino]propanenitrile has a molecular weight of 259.33 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-ethylamino]propanenitrile is sourced from PubChem (CID 54988651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).