3-(oxan-4-ylamino)propanenitrile

C8H14N2O — CID 43608580

IUPAC3-(oxan-4-ylamino)propanenitrile
SMILESN#CCCNC1CCOCC1
InChIInChI=1S/C8H14N2O/c9-4-1-5-10-8-2-6-11-7-3-8/h8,10H,1-3,5-7H2
InChIKeyMUIFDVRFDYOKCS-UHFFFAOYSA-N
MW154.21 g/mol
LogP0.67
Rot. Bonds3

About 3-(oxan-4-ylamino)propanenitrile

3-(oxan-4-ylamino)propanenitrile (PubChem CID 43608580) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-(oxan-4-ylamino)propanenitrile.

Molecular Properties

Compound Name3-(oxan-4-ylamino)propanenitrile
PubChem CID43608580
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name3-(oxan-4-ylamino)propanenitrile
SMILESN#CCCNC1CCOCC1
InChIInChI=1S/C8H14N2O/c9-4-1-5-10-8-2-6-11-7-3-8/h8,10H,1-3,5-7H2
InChIKeyMUIFDVRFDYOKCS-UHFFFAOYSA-N
XLogP0.67
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-ylamino)propanenitrile?
The IUPAC name of 3-(oxan-4-ylamino)propanenitrile (CID 43608580) is 3-(oxan-4-ylamino)propanenitrile.
What is the SMILES notation for 3-(oxan-4-ylamino)propanenitrile?
The canonical SMILES for 3-(oxan-4-ylamino)propanenitrile is N#CCCNC1CCOCC1.
What is the InChIKey of 3-(oxan-4-ylamino)propanenitrile?
The InChIKey is MUIFDVRFDYOKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O/c9-4-1-5-10-8-2-6-11-7-3-8/h8,10H,1-3,5-7H2.
What are the key properties of 3-(oxan-4-ylamino)propanenitrile?
3-(oxan-4-ylamino)propanenitrile has a molecular weight of 154.21 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-ylamino)propanenitrile is sourced from PubChem (CID 43608580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).