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

C11H18N2O — CID 104587084

IUPAC3-(3,6-dihydro-2H-pyran-5-ylmethylamino)-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)CNCC1=CCCOC1
InChIInChI=1S/C11H18N2O/c1-11(2,8-12)9-13-6-10-4-3-5-14-7-10/h4,13H,3,5-7,9H2,1-2H3
InChIKeyGSINRODBWFZZPB-UHFFFAOYSA-N
MW194.28 g/mol
LogP1.47
Rot. Bonds4

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

3-(3,6-dihydro-2H-pyran-5-ylmethylamino)-2,2-dimethylpropanenitrile (PubChem CID 104587084) 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)-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-(3,6-dihydro-2H-pyran-5-ylmethylamino)-2,2-dimethylpropanenitrile
PubChem CID104587084
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name3-(3,6-dihydro-2H-pyran-5-ylmethylamino)-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)CNCC1=CCCOC1
InChIInChI=1S/C11H18N2O/c1-11(2,8-12)9-13-6-10-4-3-5-14-7-10/h4,13H,3,5-7,9H2,1-2H3
InChIKeyGSINRODBWFZZPB-UHFFFAOYSA-N
XLogP1.47
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 51.47
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

[(5,6-dihydro-2H-pyran-3-yl)methyl](methyl)amine
CID 53399302
5-(Ethoxymethyl)-1,2,3,6-tetrahydropyridine
CID 84716252
3-(3,6-dihydro-2H-pyran-5-ylmethylamino)butanenitrile
CID 104586844
3-(3,6-dihydro-2H-pyran-5-ylmethylamino)pentanenitrile
CID 104695333
N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-1-amine
CID 115674325
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-N',N',2,2-tetramethylpropane-1,3-diamine
CID 115674330
1-N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 115674343
N-(3,6-dihydro-2H-pyran-5-ylmethyl)ethanamine
CID 115674359
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
3-butoxy-N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-1-amine
CID 115741728
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-methylpropan-1-amine
CID 115741733

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dihydro-2H-pyran-5-ylmethylamino)-2,2-dimethylpropanenitrile?
The IUPAC name of 3-(3,6-dihydro-2H-pyran-5-ylmethylamino)-2,2-dimethylpropanenitrile (CID 104587084) is 3-(3,6-dihydro-2H-pyran-5-ylmethylamino)-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-(3,6-dihydro-2H-pyran-5-ylmethylamino)-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-(3,6-dihydro-2H-pyran-5-ylmethylamino)-2,2-dimethylpropanenitrile is CC(C)(C#N)CNCC1=CCCOC1.
What is the InChIKey of 3-(3,6-dihydro-2H-pyran-5-ylmethylamino)-2,2-dimethylpropanenitrile?
The InChIKey is GSINRODBWFZZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-11(2,8-12)9-13-6-10-4-3-5-14-7-10/h4,13H,3,5-7,9H2,1-2H3.
What are the key properties of 3-(3,6-dihydro-2H-pyran-5-ylmethylamino)-2,2-dimethylpropanenitrile?
3-(3,6-dihydro-2H-pyran-5-ylmethylamino)-2,2-dimethylpropanenitrile has a molecular weight of 194.28 g/mol, XLogP of 1.47, 4 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)-2,2-dimethylpropanenitrile is sourced from PubChem (CID 104587084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).