3-(3,6-dihydro-2H-pyran-5-ylmethylamino)pentanenitrile

C11H18N2O — CID 104695333

IUPAC3-(3,6-dihydro-2H-pyran-5-ylmethylamino)pentanenitrile
SMILESCCC(CC#N)NCC1=CCCOC1
InChIInChI=1S/C11H18N2O/c1-2-11(5-6-12)13-8-10-4-3-7-14-9-10/h4,11,13H,2-3,5,7-9H2,1H3
InChIKeyWUFNGJMHBWFENY-UHFFFAOYSA-N
MW194.28 g/mol
LogP1.61
Rot. Bonds5

About 3-(3,6-dihydro-2H-pyran-5-ylmethylamino)pentanenitrile

3-(3,6-dihydro-2H-pyran-5-ylmethylamino)pentanenitrile (PubChem CID 104695333) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 3-(3,6-dihydro-2H-pyran-5-ylmethylamino)pentanenitrile.

Molecular Properties

Compound Name3-(3,6-dihydro-2H-pyran-5-ylmethylamino)pentanenitrile
PubChem CID104695333
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name3-(3,6-dihydro-2H-pyran-5-ylmethylamino)pentanenitrile
SMILESCCC(CC#N)NCC1=CCCOC1
InChIInChI=1S/C11H18N2O/c1-2-11(5-6-12)13-8-10-4-3-7-14-9-10/h4,11,13H,2-3,5,7-9H2,1H3
InChIKeyWUFNGJMHBWFENY-UHFFFAOYSA-N
XLogP1.61
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(3,6-dihydro-2H-pyran-5-ylmethylamino)butanenitrile
CID 104586844
3-(3,6-dihydro-2H-pyran-5-ylmethylamino)-2,2-dimethylpropanenitrile
CID 104587084
N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-1-amine
CID 115674325
N-(3,6-dihydro-2H-pyran-5-ylmethyl)ethanamine
CID 115674359
N-(3,6-dihydro-2H-pyran-5-ylmethyl)pentan-2-amine
CID 115741720
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-N',N'-diethylpropane-1,3-diamine
CID 115741722
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-ethoxypropan-1-amine
CID 115741724
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-methylpropan-1-amine
CID 115741733
N-(3,6-dihydro-2H-pyran-5-ylmethyl)butan-1-amine
CID 115741734
N-(3,6-dihydro-2H-pyran-5-ylmethyl)pentan-3-amine
CID 115741739
N-(3,6-dihydro-2H-pyran-5-ylmethyl)heptan-2-amine
CID 115741741
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-methoxypropan-1-amine
CID 115741744

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dihydro-2H-pyran-5-ylmethylamino)pentanenitrile?
The IUPAC name of 3-(3,6-dihydro-2H-pyran-5-ylmethylamino)pentanenitrile (CID 104695333) is 3-(3,6-dihydro-2H-pyran-5-ylmethylamino)pentanenitrile.
What is the SMILES notation for 3-(3,6-dihydro-2H-pyran-5-ylmethylamino)pentanenitrile?
The canonical SMILES for 3-(3,6-dihydro-2H-pyran-5-ylmethylamino)pentanenitrile is CCC(CC#N)NCC1=CCCOC1.
What is the InChIKey of 3-(3,6-dihydro-2H-pyran-5-ylmethylamino)pentanenitrile?
The InChIKey is WUFNGJMHBWFENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-2-11(5-6-12)13-8-10-4-3-7-14-9-10/h4,11,13H,2-3,5,7-9H2,1H3.
What are the key properties of 3-(3,6-dihydro-2H-pyran-5-ylmethylamino)pentanenitrile?
3-(3,6-dihydro-2H-pyran-5-ylmethylamino)pentanenitrile has a molecular weight of 194.28 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dihydro-2H-pyran-5-ylmethylamino)pentanenitrile is sourced from PubChem (CID 104695333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).