4-[1-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]benzonitrile

C15H18N2O — CID 55030449

IUPAC4-[1-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]benzonitrile
SMILESCC(NCC1CCC=CO1)c1ccc(C#N)cc1
InChIInChI=1S/C15H18N2O/c1-12(14-7-5-13(10-16)6-8-14)17-11-15-4-2-3-9-18-15/h3,5-9,12,15,17H,2,4,11H2,1H3
InChIKeyCSCHRTKXMIEYDK-UHFFFAOYSA-N
MW242.32 g/mol
LogP2.90
Rot. Bonds4

About 4-[1-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]benzonitrile

4-[1-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]benzonitrile (PubChem CID 55030449) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-[1-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]benzonitrile
PubChem CID55030449
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name4-[1-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]benzonitrile
SMILESCC(NCC1CCC=CO1)c1ccc(C#N)cc1
InChIInChI=1S/C15H18N2O/c1-12(14-7-5-13(10-16)6-8-14)17-11-15-4-2-3-9-18-15/h3,5-9,12,15,17H,2,4,11H2,1H3
InChIKeyCSCHRTKXMIEYDK-UHFFFAOYSA-N
XLogP2.90
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]benzonitrile?
The IUPAC name of 4-[1-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]benzonitrile (CID 55030449) is 4-[1-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]benzonitrile?
The canonical SMILES for 4-[1-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]benzonitrile is CC(NCC1CCC=CO1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]benzonitrile?
The InChIKey is CSCHRTKXMIEYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-12(14-7-5-13(10-16)6-8-14)17-11-15-4-2-3-9-18-15/h3,5-9,12,15,17H,2,4,11H2,1H3.
What are the key properties of 4-[1-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]benzonitrile?
4-[1-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]benzonitrile has a molecular weight of 242.32 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]benzonitrile is sourced from PubChem (CID 55030449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).