3-[[2-amino-1-(4-fluorophenyl)ethyl]-methylamino]-2-methylpropanenitrile

C13H18FN3 — CID 55016728

IUPAC3-[[2-amino-1-(4-fluorophenyl)ethyl]-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)C(CN)c1ccc(F)cc1
InChIInChI=1S/C13H18FN3/c1-10(7-15)9-17(2)13(8-16)11-3-5-12(14)6-4-11/h3-6,10,13H,8-9,16H2,1-2H3
InChIKeyBKGYGWYOIXBWJO-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.92
Rot. Bonds5

About 3-[[2-amino-1-(4-fluorophenyl)ethyl]-methylamino]-2-methylpropanenitrile

3-[[2-amino-1-(4-fluorophenyl)ethyl]-methylamino]-2-methylpropanenitrile (PubChem CID 55016728) has the molecular formula C13H18FN3 and a molecular weight of 235.31 g/mol. Its IUPAC name is 3-[[2-amino-1-(4-fluorophenyl)ethyl]-methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[[2-amino-1-(4-fluorophenyl)ethyl]-methylamino]-2-methylpropanenitrile
PubChem CID55016728
Molecular FormulaC13H18FN3
Molecular Weight235.31 g/mol
Exact Mass235.15
IUPAC Name3-[[2-amino-1-(4-fluorophenyl)ethyl]-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)C(CN)c1ccc(F)cc1
InChIInChI=1S/C13H18FN3/c1-10(7-15)9-17(2)13(8-16)11-3-5-12(14)6-4-11/h3-6,10,13H,8-9,16H2,1-2H3
InChIKeyBKGYGWYOIXBWJO-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
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)ethyl]-methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[[2-amino-1-(4-fluorophenyl)ethyl]-methylamino]-2-methylpropanenitrile (CID 55016728) is 3-[[2-amino-1-(4-fluorophenyl)ethyl]-methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[[2-amino-1-(4-fluorophenyl)ethyl]-methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[[2-amino-1-(4-fluorophenyl)ethyl]-methylamino]-2-methylpropanenitrile is CC(C#N)CN(C)C(CN)c1ccc(F)cc1.
What is the InChIKey of 3-[[2-amino-1-(4-fluorophenyl)ethyl]-methylamino]-2-methylpropanenitrile?
The InChIKey is BKGYGWYOIXBWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3/c1-10(7-15)9-17(2)13(8-16)11-3-5-12(14)6-4-11/h3-6,10,13H,8-9,16H2,1-2H3.
What are the key properties of 3-[[2-amino-1-(4-fluorophenyl)ethyl]-methylamino]-2-methylpropanenitrile?
3-[[2-amino-1-(4-fluorophenyl)ethyl]-methylamino]-2-methylpropanenitrile has a molecular weight of 235.31 g/mol, XLogP of 1.92, 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)ethyl]-methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 55016728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).