2-(4-methoxy-3-methylanilino)cyclohexane-1-carbonitrile

C15H20N2O — CID 62741164

IUPAC2-(4-methoxy-3-methylanilino)cyclohexane-1-carbonitrile
SMILESCOc1ccc(NC2CCCCC2C#N)cc1C
InChIInChI=1S/C15H20N2O/c1-11-9-13(7-8-15(11)18-2)17-14-6-4-3-5-12(14)10-16/h7-9,12,14,17H,3-6H2,1-2H3
InChIKeyZNCRMOUDVBLYTP-UHFFFAOYSA-N
MW244.34 g/mol
LogP3.50
Rot. Bonds3

About 2-(4-methoxy-3-methylanilino)cyclohexane-1-carbonitrile

2-(4-methoxy-3-methylanilino)cyclohexane-1-carbonitrile (PubChem CID 62741164) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-(4-methoxy-3-methylanilino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(4-methoxy-3-methylanilino)cyclohexane-1-carbonitrile
PubChem CID62741164
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name2-(4-methoxy-3-methylanilino)cyclohexane-1-carbonitrile
SMILESCOc1ccc(NC2CCCCC2C#N)cc1C
InChIInChI=1S/C15H20N2O/c1-11-9-13(7-8-15(11)18-2)17-14-6-4-3-5-12(14)10-16/h7-9,12,14,17H,3-6H2,1-2H3
InChIKeyZNCRMOUDVBLYTP-UHFFFAOYSA-N
XLogP3.50
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methoxy-3-methylanilino)cyclohexane-1-carbonitrile?
The IUPAC name of 2-(4-methoxy-3-methylanilino)cyclohexane-1-carbonitrile (CID 62741164) is 2-(4-methoxy-3-methylanilino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(4-methoxy-3-methylanilino)cyclohexane-1-carbonitrile?
The canonical SMILES for 2-(4-methoxy-3-methylanilino)cyclohexane-1-carbonitrile is COc1ccc(NC2CCCCC2C#N)cc1C.
What is the InChIKey of 2-(4-methoxy-3-methylanilino)cyclohexane-1-carbonitrile?
The InChIKey is ZNCRMOUDVBLYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-11-9-13(7-8-15(11)18-2)17-14-6-4-3-5-12(14)10-16/h7-9,12,14,17H,3-6H2,1-2H3.
What are the key properties of 2-(4-methoxy-3-methylanilino)cyclohexane-1-carbonitrile?
2-(4-methoxy-3-methylanilino)cyclohexane-1-carbonitrile has a molecular weight of 244.34 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3-methylanilino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 62741164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).