2-[4-(oxan-4-ylamino)phenoxy]acetonitrile

C13H16N2O2 — CID 43608499

IUPAC2-[4-(oxan-4-ylamino)phenoxy]acetonitrile
SMILESN#CCOc1ccc(NC2CCOCC2)cc1
InChIInChI=1S/C13H16N2O2/c14-7-10-17-13-3-1-11(2-4-13)15-12-5-8-16-9-6-12/h1-4,12,15H,5-6,8-10H2
InChIKeyIPVONPAAWFIGHH-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.18
Rot. Bonds4

About 2-[4-(oxan-4-ylamino)phenoxy]acetonitrile

2-[4-(oxan-4-ylamino)phenoxy]acetonitrile (PubChem CID 43608499) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-[4-(oxan-4-ylamino)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-(oxan-4-ylamino)phenoxy]acetonitrile
PubChem CID43608499
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-[4-(oxan-4-ylamino)phenoxy]acetonitrile
SMILESN#CCOc1ccc(NC2CCOCC2)cc1
InChIInChI=1S/C13H16N2O2/c14-7-10-17-13-3-1-11(2-4-13)15-12-5-8-16-9-6-12/h1-4,12,15H,5-6,8-10H2
InChIKeyIPVONPAAWFIGHH-UHFFFAOYSA-N
XLogP2.18
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(oxan-4-ylamino)phenoxy]acetonitrile?
The IUPAC name of 2-[4-(oxan-4-ylamino)phenoxy]acetonitrile (CID 43608499) is 2-[4-(oxan-4-ylamino)phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-(oxan-4-ylamino)phenoxy]acetonitrile?
The canonical SMILES for 2-[4-(oxan-4-ylamino)phenoxy]acetonitrile is N#CCOc1ccc(NC2CCOCC2)cc1.
What is the InChIKey of 2-[4-(oxan-4-ylamino)phenoxy]acetonitrile?
The InChIKey is IPVONPAAWFIGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c14-7-10-17-13-3-1-11(2-4-13)15-12-5-8-16-9-6-12/h1-4,12,15H,5-6,8-10H2.
What are the key properties of 2-[4-(oxan-4-ylamino)phenoxy]acetonitrile?
2-[4-(oxan-4-ylamino)phenoxy]acetonitrile has a molecular weight of 232.28 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxan-4-ylamino)phenoxy]acetonitrile is sourced from PubChem (CID 43608499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).