2-methyl-3-[4-[2-(oxan-4-ylamino)ethyl]cyclohexyl]benzonitrile

C21H30N2O — CID 155757719

IUPAC2-methyl-3-[4-[2-(oxan-4-ylamino)ethyl]cyclohexyl]benzonitrile
SMILESCc1c(C#N)cccc1C1CCC(CCNC2CCOCC2)CC1
InChIInChI=1S/C21H30N2O/c1-16-19(15-22)3-2-4-21(16)18-7-5-17(6-8-18)9-12-23-20-10-13-24-14-11-20/h2-4,17-18,20,23H,5-14H2,1H3
InChIKeyJSJVVCMKOGXGIS-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.30
Rot. Bonds5

About 2-methyl-3-[4-[2-(oxan-4-ylamino)ethyl]cyclohexyl]benzonitrile

2-methyl-3-[4-[2-(oxan-4-ylamino)ethyl]cyclohexyl]benzonitrile (PubChem CID 155757719) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is 2-methyl-3-[4-[2-(oxan-4-ylamino)ethyl]cyclohexyl]benzonitrile.

Molecular Properties

Compound Name2-methyl-3-[4-[2-(oxan-4-ylamino)ethyl]cyclohexyl]benzonitrile
PubChem CID155757719
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC Name2-methyl-3-[4-[2-(oxan-4-ylamino)ethyl]cyclohexyl]benzonitrile
SMILESCc1c(C#N)cccc1C1CCC(CCNC2CCOCC2)CC1
InChIInChI=1S/C21H30N2O/c1-16-19(15-22)3-2-4-21(16)18-7-5-17(6-8-18)9-12-23-20-10-13-24-14-11-20/h2-4,17-18,20,23H,5-14H2,1H3
InChIKeyJSJVVCMKOGXGIS-UHFFFAOYSA-N
XLogP4.30
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methyl-3-[4-[2-(oxan-4-ylamino)ethyl]cyclohexyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[2-(oxan-4-ylamino)ethyl]cyclohexyl]benzonitrile?
The IUPAC name of 2-methyl-3-[4-[2-(oxan-4-ylamino)ethyl]cyclohexyl]benzonitrile (CID 155757719) is 2-methyl-3-[4-[2-(oxan-4-ylamino)ethyl]cyclohexyl]benzonitrile.
What is the SMILES notation for 2-methyl-3-[4-[2-(oxan-4-ylamino)ethyl]cyclohexyl]benzonitrile?
The canonical SMILES for 2-methyl-3-[4-[2-(oxan-4-ylamino)ethyl]cyclohexyl]benzonitrile is Cc1c(C#N)cccc1C1CCC(CCNC2CCOCC2)CC1.
What is the InChIKey of 2-methyl-3-[4-[2-(oxan-4-ylamino)ethyl]cyclohexyl]benzonitrile?
The InChIKey is JSJVVCMKOGXGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O/c1-16-19(15-22)3-2-4-21(16)18-7-5-17(6-8-18)9-12-23-20-10-13-24-14-11-20/h2-4,17-18,20,23H,5-14H2,1H3.
What are the key properties of 2-methyl-3-[4-[2-(oxan-4-ylamino)ethyl]cyclohexyl]benzonitrile?
2-methyl-3-[4-[2-(oxan-4-ylamino)ethyl]cyclohexyl]benzonitrile has a molecular weight of 326.48 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[2-(oxan-4-ylamino)ethyl]cyclohexyl]benzonitrile is sourced from PubChem (CID 155757719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).