2-methyl-4-(oxan-4-ylamino)benzonitrile

C13H16N2O — CID 81273340

IUPAC2-methyl-4-(oxan-4-ylamino)benzonitrile
SMILESCc1cc(NC2CCOCC2)ccc1C#N
InChIInChI=1S/C13H16N2O/c1-10-8-13(3-2-11(10)9-14)15-12-4-6-16-7-5-12/h2-3,8,12,15H,4-7H2,1H3
InChIKeyNXQJPIHCTWYXGM-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.46
Rot. Bonds2

About 2-methyl-4-(oxan-4-ylamino)benzonitrile

2-methyl-4-(oxan-4-ylamino)benzonitrile (PubChem CID 81273340) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-methyl-4-(oxan-4-ylamino)benzonitrile.

Molecular Properties

Compound Name2-methyl-4-(oxan-4-ylamino)benzonitrile
PubChem CID81273340
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-methyl-4-(oxan-4-ylamino)benzonitrile
SMILESCc1cc(NC2CCOCC2)ccc1C#N
InChIInChI=1S/C13H16N2O/c1-10-8-13(3-2-11(10)9-14)15-12-4-6-16-7-5-12/h2-3,8,12,15H,4-7H2,1H3
InChIKeyNXQJPIHCTWYXGM-UHFFFAOYSA-N
XLogP2.46
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(oxan-4-ylamino)benzonitrile?
The IUPAC name of 2-methyl-4-(oxan-4-ylamino)benzonitrile (CID 81273340) is 2-methyl-4-(oxan-4-ylamino)benzonitrile.
What is the SMILES notation for 2-methyl-4-(oxan-4-ylamino)benzonitrile?
The canonical SMILES for 2-methyl-4-(oxan-4-ylamino)benzonitrile is Cc1cc(NC2CCOCC2)ccc1C#N.
What is the InChIKey of 2-methyl-4-(oxan-4-ylamino)benzonitrile?
The InChIKey is NXQJPIHCTWYXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-10-8-13(3-2-11(10)9-14)15-12-4-6-16-7-5-12/h2-3,8,12,15H,4-7H2,1H3.
What are the key properties of 2-methyl-4-(oxan-4-ylamino)benzonitrile?
2-methyl-4-(oxan-4-ylamino)benzonitrile has a molecular weight of 216.28 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(oxan-4-ylamino)benzonitrile is sourced from PubChem (CID 81273340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).