3-[[2-amino-1-(4-fluorophenyl)ethyl]-propan-2-ylamino]propanenitrile

C14H20FN3 — CID 55016260

IUPAC3-[[2-amino-1-(4-fluorophenyl)ethyl]-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)C(CN)c1ccc(F)cc1
InChIInChI=1S/C14H20FN3/c1-11(2)18(9-3-8-16)14(10-17)12-4-6-13(15)7-5-12/h4-7,11,14H,3,9-10,17H2,1-2H3
InChIKeyNMWZEXWEPDGFRP-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.45
Rot. Bonds6

About 3-[[2-amino-1-(4-fluorophenyl)ethyl]-propan-2-ylamino]propanenitrile

3-[[2-amino-1-(4-fluorophenyl)ethyl]-propan-2-ylamino]propanenitrile (PubChem CID 55016260) has the molecular formula C14H20FN3 and a molecular weight of 249.33 g/mol. Its IUPAC name is 3-[[2-amino-1-(4-fluorophenyl)ethyl]-propan-2-ylamino]propanenitrile.

Molecular Properties

Compound Name3-[[2-amino-1-(4-fluorophenyl)ethyl]-propan-2-ylamino]propanenitrile
PubChem CID55016260
Molecular FormulaC14H20FN3
Molecular Weight249.33 g/mol
Exact Mass249.16
IUPAC Name3-[[2-amino-1-(4-fluorophenyl)ethyl]-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)C(CN)c1ccc(F)cc1
InChIInChI=1S/C14H20FN3/c1-11(2)18(9-3-8-16)14(10-17)12-4-6-13(15)7-5-12/h4-7,11,14H,3,9-10,17H2,1-2H3
InChIKeyNMWZEXWEPDGFRP-UHFFFAOYSA-N
XLogP2.45
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-amino-1-(3-fluorophenyl)ethyl]-propan-2-ylamino]propanenitrile
CID 55020201
3-[[2-amino-1-(4-fluorophenyl)propyl]-methylamino]propanenitrile
CID 55016997
3-[[2-amino-1-(4-fluorophenyl)ethyl]-methylamino]-2-methylpropanenitrile
CID 55016728
3-[[2-amino-1-(4-methylphenyl)ethyl]-ethylamino]propanenitrile
CID 55016365
1-(4-fluorophenyl)-N-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 43271936
N-butan-2-yl-1-(4-fluorophenyl)-N-methylethane-1,2-diamine
CID 43272751
1-(4-fluorophenyl)-N-methyl-N-propylethane-1,2-diamine
CID 43271043
4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]butanenitrile
CID 81348362
N-(2-methoxyethyl)-1-(4-methylsulfanylphenyl)-N-propan-2-ylethane-1,2-diamine
CID 82948289
3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-(3-methylbutyl)amino]propanenitrile
CID 111496675
1-(3-bromo-4-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine
CID 43269361
1-(4-chlorophenyl)-N-(2-methoxyethyl)-N-propan-2-ylethane-1,2-diamine
CID 82947962

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-1-(4-fluorophenyl)ethyl]-propan-2-ylamino]propanenitrile?
The IUPAC name of 3-[[2-amino-1-(4-fluorophenyl)ethyl]-propan-2-ylamino]propanenitrile (CID 55016260) is 3-[[2-amino-1-(4-fluorophenyl)ethyl]-propan-2-ylamino]propanenitrile.
What is the SMILES notation for 3-[[2-amino-1-(4-fluorophenyl)ethyl]-propan-2-ylamino]propanenitrile?
The canonical SMILES for 3-[[2-amino-1-(4-fluorophenyl)ethyl]-propan-2-ylamino]propanenitrile is CC(C)N(CCC#N)C(CN)c1ccc(F)cc1.
What is the InChIKey of 3-[[2-amino-1-(4-fluorophenyl)ethyl]-propan-2-ylamino]propanenitrile?
The InChIKey is NMWZEXWEPDGFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3/c1-11(2)18(9-3-8-16)14(10-17)12-4-6-13(15)7-5-12/h4-7,11,14H,3,9-10,17H2,1-2H3.
What are the key properties of 3-[[2-amino-1-(4-fluorophenyl)ethyl]-propan-2-ylamino]propanenitrile?
3-[[2-amino-1-(4-fluorophenyl)ethyl]-propan-2-ylamino]propanenitrile has a molecular weight of 249.33 g/mol, XLogP of 2.45, 6 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]-propan-2-ylamino]propanenitrile is sourced from PubChem (CID 55016260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).