4-(4-methoxy-2,5-dimethylanilino)cyclohexane-1-carbonitrile

C16H22N2O — CID 115149976

IUPAC4-(4-methoxy-2,5-dimethylanilino)cyclohexane-1-carbonitrile
SMILESCOc1cc(C)c(NC2CCC(C#N)CC2)cc1C
InChIInChI=1S/C16H22N2O/c1-11-9-16(19-3)12(2)8-15(11)18-14-6-4-13(10-17)5-7-14/h8-9,13-14,18H,4-7H2,1-3H3
InChIKeyUSWPHRWDHNDTRS-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.81
Rot. Bonds3

About 4-(4-methoxy-2,5-dimethylanilino)cyclohexane-1-carbonitrile

4-(4-methoxy-2,5-dimethylanilino)cyclohexane-1-carbonitrile (PubChem CID 115149976) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 4-(4-methoxy-2,5-dimethylanilino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxy-2,5-dimethylanilino)cyclohexane-1-carbonitrile
PubChem CID115149976
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name4-(4-methoxy-2,5-dimethylanilino)cyclohexane-1-carbonitrile
SMILESCOc1cc(C)c(NC2CCC(C#N)CC2)cc1C
InChIInChI=1S/C16H22N2O/c1-11-9-16(19-3)12(2)8-15(11)18-14-6-4-13(10-17)5-7-14/h8-9,13-14,18H,4-7H2,1-3H3
InChIKeyUSWPHRWDHNDTRS-UHFFFAOYSA-N
XLogP3.81
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.81
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 4-(4-methoxy-2,5-dimethylanilino)cyclohexane-1-carbonitrile?
The IUPAC name of 4-(4-methoxy-2,5-dimethylanilino)cyclohexane-1-carbonitrile (CID 115149976) is 4-(4-methoxy-2,5-dimethylanilino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(4-methoxy-2,5-dimethylanilino)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-(4-methoxy-2,5-dimethylanilino)cyclohexane-1-carbonitrile is COc1cc(C)c(NC2CCC(C#N)CC2)cc1C.
What is the InChIKey of 4-(4-methoxy-2,5-dimethylanilino)cyclohexane-1-carbonitrile?
The InChIKey is USWPHRWDHNDTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-11-9-16(19-3)12(2)8-15(11)18-14-6-4-13(10-17)5-7-14/h8-9,13-14,18H,4-7H2,1-3H3.
What are the key properties of 4-(4-methoxy-2,5-dimethylanilino)cyclohexane-1-carbonitrile?
4-(4-methoxy-2,5-dimethylanilino)cyclohexane-1-carbonitrile has a molecular weight of 258.36 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-2,5-dimethylanilino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 115149976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).