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

C10H16N2O — CID 104586844

IUPAC3-(3,6-dihydro-2H-pyran-5-ylmethylamino)butanenitrile
SMILESCC(CC#N)NCC1=CCCOC1
InChIInChI=1S/C10H16N2O/c1-9(4-5-11)12-7-10-3-2-6-13-8-10/h3,9,12H,2,4,6-8H2,1H3
InChIKeyZNHFXQZDEKEHFR-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.22
Rot. Bonds4

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

3-(3,6-dihydro-2H-pyran-5-ylmethylamino)butanenitrile (PubChem CID 104586844) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-(3,6-dihydro-2H-pyran-5-ylmethylamino)butanenitrile.

Molecular Properties

Compound Name3-(3,6-dihydro-2H-pyran-5-ylmethylamino)butanenitrile
PubChem CID104586844
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name3-(3,6-dihydro-2H-pyran-5-ylmethylamino)butanenitrile
SMILESCC(CC#N)NCC1=CCCOC1
InChIInChI=1S/C10H16N2O/c1-9(4-5-11)12-7-10-3-2-6-13-8-10/h3,9,12H,2,4,6-8H2,1H3
InChIKeyZNHFXQZDEKEHFR-UHFFFAOYSA-N
XLogP1.22
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.22
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)-2,2-dimethylpropanenitrile
CID 104587084
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)ethanamine
CID 115674359
N'-cyclopropyl-N-(3,6-dihydro-2H-pyran-5-ylmethyl)-N'-ethylethane-1,2-diamine
CID 115674406
N-(3,6-dihydro-2H-pyran-5-ylmethyl)cyclopropanamine
CID 115678446
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)-1-methoxypropan-2-amine
CID 115741726
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)butanenitrile?
The IUPAC name of 3-(3,6-dihydro-2H-pyran-5-ylmethylamino)butanenitrile (CID 104586844) is 3-(3,6-dihydro-2H-pyran-5-ylmethylamino)butanenitrile.
What is the SMILES notation for 3-(3,6-dihydro-2H-pyran-5-ylmethylamino)butanenitrile?
The canonical SMILES for 3-(3,6-dihydro-2H-pyran-5-ylmethylamino)butanenitrile is CC(CC#N)NCC1=CCCOC1.
What is the InChIKey of 3-(3,6-dihydro-2H-pyran-5-ylmethylamino)butanenitrile?
The InChIKey is ZNHFXQZDEKEHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-9(4-5-11)12-7-10-3-2-6-13-8-10/h3,9,12H,2,4,6-8H2,1H3.
What are the key properties of 3-(3,6-dihydro-2H-pyran-5-ylmethylamino)butanenitrile?
3-(3,6-dihydro-2H-pyran-5-ylmethylamino)butanenitrile has a molecular weight of 180.25 g/mol, XLogP of 1.22, 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)butanenitrile is sourced from PubChem (CID 104586844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).