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

C13H16N2O — CID 62309333

IUPAC4-methyl-2-(oxan-4-ylamino)benzonitrile
SMILESCc1ccc(C#N)c(NC2CCOCC2)c1
InChIInChI=1S/C13H16N2O/c1-10-2-3-11(9-14)13(8-10)15-12-4-6-16-7-5-12/h2-3,8,12,15H,4-7H2,1H3
InChIKeyVITQLIBDACKJIO-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.46
Rot. Bonds2

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

4-methyl-2-(oxan-4-ylamino)benzonitrile (PubChem CID 62309333) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-methyl-2-(oxan-4-ylamino)benzonitrile.

Molecular Properties

Compound Name4-methyl-2-(oxan-4-ylamino)benzonitrile
PubChem CID62309333
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name4-methyl-2-(oxan-4-ylamino)benzonitrile
SMILESCc1ccc(C#N)c(NC2CCOCC2)c1
InChIInChI=1S/C13H16N2O/c1-10-2-3-11(9-14)13(8-10)15-12-4-6-16-7-5-12/h2-3,8,12,15H,4-7H2,1H3
InChIKeyVITQLIBDACKJIO-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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Related Compounds

2-(azepan-4-ylamino)-4-methylbenzonitrile
CID 107173825
4-methyl-2-(pyrrolidin-3-ylamino)benzonitrile
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4-(2-cyano-5-methylanilino)cyclohexane-1-carboxamide
CID 62308995
2-methyl-4-(oxan-4-ylamino)benzonitrile
CID 81273340
4-methyl-2-[(1-methylpyrrolidin-3-yl)amino]benzonitrile
CID 55134635
5-amino-1-[4-cyano-3-(oxan-4-ylamino)phenyl]-3-methylpyrazole-4-carbonitrile
CID 25051244
4-methyl-2-[(3-methylsulfanylcyclohexyl)amino]benzonitrile
CID 114123220
2-[(2,2-dimethylcyclopropyl)amino]-4-methylbenzonitrile
CID 62308325
2-[(2-aminocyclopropyl)amino]-4-methylbenzonitrile
CID 62307820
4-methyl-2-(oxan-4-ylsulfanyl)benzonitrile
CID 55211570
N-(2-bromo-5-methylphenyl)oxolan-3-amine
CID 82761747
4-methyl-2-(oxan-2-ylmethylamino)benzonitrile
CID 62307968

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(oxan-4-ylamino)benzonitrile?
The IUPAC name of 4-methyl-2-(oxan-4-ylamino)benzonitrile (CID 62309333) is 4-methyl-2-(oxan-4-ylamino)benzonitrile.
What is the SMILES notation for 4-methyl-2-(oxan-4-ylamino)benzonitrile?
The canonical SMILES for 4-methyl-2-(oxan-4-ylamino)benzonitrile is Cc1ccc(C#N)c(NC2CCOCC2)c1.
What is the InChIKey of 4-methyl-2-(oxan-4-ylamino)benzonitrile?
The InChIKey is VITQLIBDACKJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-10-2-3-11(9-14)13(8-10)15-12-4-6-16-7-5-12/h2-3,8,12,15H,4-7H2,1H3.
What are the key properties of 4-methyl-2-(oxan-4-ylamino)benzonitrile?
4-methyl-2-(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 4-methyl-2-(oxan-4-ylamino)benzonitrile is sourced from PubChem (CID 62309333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).