3-[benzyl(phenacyl)amino]propanenitrile

C18H18N2O — CID 12922240

IUPAC3-[benzyl(phenacyl)amino]propanenitrile
SMILESN#CCCN(CC(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H18N2O/c19-12-7-13-20(14-16-8-3-1-4-9-16)15-18(21)17-10-5-2-6-11-17/h1-6,8-11H,7,13-15H2
InChIKeyFKPHMFYXGMMUTH-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.29
Rot. Bonds7

About 3-[benzyl(phenacyl)amino]propanenitrile

3-[benzyl(phenacyl)amino]propanenitrile (PubChem CID 12922240) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-[benzyl(phenacyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[benzyl(phenacyl)amino]propanenitrile
PubChem CID12922240
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name3-[benzyl(phenacyl)amino]propanenitrile
SMILESN#CCCN(CC(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H18N2O/c19-12-7-13-20(14-16-8-3-1-4-9-16)15-18(21)17-10-5-2-6-11-17/h1-6,8-11H,7,13-15H2
InChIKeyFKPHMFYXGMMUTH-UHFFFAOYSA-N
XLogP3.29
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[phenacyl(2-phenylethyl)amino]propanenitrile
CID 70464918
2-[benzyl(phenacyl)amino]-1-phenylethanone;hydrobromide
CID 14149400
3-[benzyl-(3-oxo-3-phenylpropyl)amino]-1-phenylpropan-1-one
CID 135021147
2-[benzyl(2-hydroxyethyl)amino]-1-(4-fluorophenyl)ethanone
CID 62114939
2-[ethyl(propyl)amino]-1-phenylethanone
CID 43795306
2-[benzyl(ethyl)amino]-1-(4-fluorophenyl)ethanone
CID 60649817
N-benzyl-N-(2-cyanoethyl)butanamide
CID 43911640
3-[ethyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanenitrile
CID 62037455
3-[ethyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile
CID 62035133
3-(N-[2-(4-methylphenyl)-2-oxoethyl]anilino)propanenitrile
CID 62050959
3-[ethyl-[2-(2-fluorophenyl)-2-oxoethyl]amino]propanenitrile
CID 62035714
N,N'-dibenzyl-N,N'-bis(2-cyanoethyl)decanediamide
CID 43911774

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(phenacyl)amino]propanenitrile?
The IUPAC name of 3-[benzyl(phenacyl)amino]propanenitrile (CID 12922240) is 3-[benzyl(phenacyl)amino]propanenitrile.
What is the SMILES notation for 3-[benzyl(phenacyl)amino]propanenitrile?
The canonical SMILES for 3-[benzyl(phenacyl)amino]propanenitrile is N#CCCN(CC(=O)c1ccccc1)Cc1ccccc1.
What is the InChIKey of 3-[benzyl(phenacyl)amino]propanenitrile?
The InChIKey is FKPHMFYXGMMUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c19-12-7-13-20(14-16-8-3-1-4-9-16)15-18(21)17-10-5-2-6-11-17/h1-6,8-11H,7,13-15H2.
What are the key properties of 3-[benzyl(phenacyl)amino]propanenitrile?
3-[benzyl(phenacyl)amino]propanenitrile has a molecular weight of 278.36 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(phenacyl)amino]propanenitrile is sourced from PubChem (CID 12922240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).