4-(oxan-4-ylamino)benzonitrile

C12H14N2O — CID 43608433

IUPAC4-(oxan-4-ylamino)benzonitrile
SMILESN#Cc1ccc(NC2CCOCC2)cc1
InChIInChI=1S/C12H14N2O/c13-9-10-1-3-11(4-2-10)14-12-5-7-15-8-6-12/h1-4,12,14H,5-8H2
InChIKeyCNRANYWKQMBHMC-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.15
Rot. Bonds2

About 4-(oxan-4-ylamino)benzonitrile

4-(oxan-4-ylamino)benzonitrile (PubChem CID 43608433) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 4-(oxan-4-ylamino)benzonitrile.

Molecular Properties

Compound Name4-(oxan-4-ylamino)benzonitrile
PubChem CID43608433
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name4-(oxan-4-ylamino)benzonitrile
SMILESN#Cc1ccc(NC2CCOCC2)cc1
InChIInChI=1S/C12H14N2O/c13-9-10-1-3-11(4-2-10)14-12-5-7-15-8-6-12/h1-4,12,14H,5-8H2
InChIKeyCNRANYWKQMBHMC-UHFFFAOYSA-N
XLogP2.15
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(oxan-4-ylamino)benzonitrile?
The IUPAC name of 4-(oxan-4-ylamino)benzonitrile (CID 43608433) is 4-(oxan-4-ylamino)benzonitrile.
What is the SMILES notation for 4-(oxan-4-ylamino)benzonitrile?
The canonical SMILES for 4-(oxan-4-ylamino)benzonitrile is N#Cc1ccc(NC2CCOCC2)cc1.
What is the InChIKey of 4-(oxan-4-ylamino)benzonitrile?
The InChIKey is CNRANYWKQMBHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c13-9-10-1-3-11(4-2-10)14-12-5-7-15-8-6-12/h1-4,12,14H,5-8H2.
What are the key properties of 4-(oxan-4-ylamino)benzonitrile?
4-(oxan-4-ylamino)benzonitrile has a molecular weight of 202.26 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-ylamino)benzonitrile is sourced from PubChem (CID 43608433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).