3-[methyl(oxolan-3-yl)amino]-2-phenyl-2-(propylamino)propanenitrile

C17H25N3O — CID 82730933

IUPAC3-[methyl(oxolan-3-yl)amino]-2-phenyl-2-(propylamino)propanenitrile
SMILESCCCNC(C#N)(CN(C)C1CCOC1)c1ccccc1
InChIInChI=1S/C17H25N3O/c1-3-10-19-17(13-18,15-7-5-4-6-8-15)14-20(2)16-9-11-21-12-16/h4-8,16,19H,3,9-12,14H2,1-2H3
InChIKeyKXLNYEZROVEQKT-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.13
Rot. Bonds7

About 3-[methyl(oxolan-3-yl)amino]-2-phenyl-2-(propylamino)propanenitrile

3-[methyl(oxolan-3-yl)amino]-2-phenyl-2-(propylamino)propanenitrile (PubChem CID 82730933) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 3-[methyl(oxolan-3-yl)amino]-2-phenyl-2-(propylamino)propanenitrile.

Molecular Properties

Compound Name3-[methyl(oxolan-3-yl)amino]-2-phenyl-2-(propylamino)propanenitrile
PubChem CID82730933
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name3-[methyl(oxolan-3-yl)amino]-2-phenyl-2-(propylamino)propanenitrile
SMILESCCCNC(C#N)(CN(C)C1CCOC1)c1ccccc1
InChIInChI=1S/C17H25N3O/c1-3-10-19-17(13-18,15-7-5-4-6-8-15)14-20(2)16-9-11-21-12-16/h4-8,16,19H,3,9-12,14H2,1-2H3
InChIKeyKXLNYEZROVEQKT-UHFFFAOYSA-N
XLogP2.13
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl(oxolan-3-yl)amino]-2-phenyl-2-(propylamino)propanenitrile?
The IUPAC name of 3-[methyl(oxolan-3-yl)amino]-2-phenyl-2-(propylamino)propanenitrile (CID 82730933) is 3-[methyl(oxolan-3-yl)amino]-2-phenyl-2-(propylamino)propanenitrile.
What is the SMILES notation for 3-[methyl(oxolan-3-yl)amino]-2-phenyl-2-(propylamino)propanenitrile?
The canonical SMILES for 3-[methyl(oxolan-3-yl)amino]-2-phenyl-2-(propylamino)propanenitrile is CCCNC(C#N)(CN(C)C1CCOC1)c1ccccc1.
What is the InChIKey of 3-[methyl(oxolan-3-yl)amino]-2-phenyl-2-(propylamino)propanenitrile?
The InChIKey is KXLNYEZROVEQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-3-10-19-17(13-18,15-7-5-4-6-8-15)14-20(2)16-9-11-21-12-16/h4-8,16,19H,3,9-12,14H2,1-2H3.
What are the key properties of 3-[methyl(oxolan-3-yl)amino]-2-phenyl-2-(propylamino)propanenitrile?
3-[methyl(oxolan-3-yl)amino]-2-phenyl-2-(propylamino)propanenitrile has a molecular weight of 287.41 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(oxolan-3-yl)amino]-2-phenyl-2-(propylamino)propanenitrile is sourced from PubChem (CID 82730933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).