3-[[2-amino-1-(4-fluorophenyl)propyl]-methylamino]propanenitrile

C13H18FN3 — CID 55016997

IUPAC3-[[2-amino-1-(4-fluorophenyl)propyl]-methylamino]propanenitrile
SMILESCC(N)C(c1ccc(F)cc1)N(C)CCC#N
InChIInChI=1S/C13H18FN3/c1-10(16)13(17(2)9-3-8-15)11-4-6-12(14)7-5-11/h4-7,10,13H,3,9,16H2,1-2H3
InChIKeyBTWGGOHTERHHLC-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.06
Rot. Bonds5

About 3-[[2-amino-1-(4-fluorophenyl)propyl]-methylamino]propanenitrile

3-[[2-amino-1-(4-fluorophenyl)propyl]-methylamino]propanenitrile (PubChem CID 55016997) has the molecular formula C13H18FN3 and a molecular weight of 235.31 g/mol. Its IUPAC name is 3-[[2-amino-1-(4-fluorophenyl)propyl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[2-amino-1-(4-fluorophenyl)propyl]-methylamino]propanenitrile
PubChem CID55016997
Molecular FormulaC13H18FN3
Molecular Weight235.31 g/mol
Exact Mass235.15
IUPAC Name3-[[2-amino-1-(4-fluorophenyl)propyl]-methylamino]propanenitrile
SMILESCC(N)C(c1ccc(F)cc1)N(C)CCC#N
InChIInChI=1S/C13H18FN3/c1-10(16)13(17(2)9-3-8-15)11-4-6-12(14)7-5-11/h4-7,10,13H,3,9,16H2,1-2H3
InChIKeyBTWGGOHTERHHLC-UHFFFAOYSA-N
XLogP2.06
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-1-(4-fluorophenyl)propyl]-methylamino]propanenitrile?
The IUPAC name of 3-[[2-amino-1-(4-fluorophenyl)propyl]-methylamino]propanenitrile (CID 55016997) is 3-[[2-amino-1-(4-fluorophenyl)propyl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[2-amino-1-(4-fluorophenyl)propyl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[2-amino-1-(4-fluorophenyl)propyl]-methylamino]propanenitrile is CC(N)C(c1ccc(F)cc1)N(C)CCC#N.
What is the InChIKey of 3-[[2-amino-1-(4-fluorophenyl)propyl]-methylamino]propanenitrile?
The InChIKey is BTWGGOHTERHHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3/c1-10(16)13(17(2)9-3-8-15)11-4-6-12(14)7-5-11/h4-7,10,13H,3,9,16H2,1-2H3.
What are the key properties of 3-[[2-amino-1-(4-fluorophenyl)propyl]-methylamino]propanenitrile?
3-[[2-amino-1-(4-fluorophenyl)propyl]-methylamino]propanenitrile has a molecular weight of 235.31 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-1-(4-fluorophenyl)propyl]-methylamino]propanenitrile is sourced from PubChem (CID 55016997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).