1-(4-methoxyanilino)-2,4-dimethylcyclohexane-1-carbonitrile

C16H22N2O — CID 64756359

IUPAC1-(4-methoxyanilino)-2,4-dimethylcyclohexane-1-carbonitrile
SMILESCOc1ccc(NC2(C#N)CCC(C)CC2C)cc1
InChIInChI=1S/C16H22N2O/c1-12-8-9-16(11-17,13(2)10-12)18-14-4-6-15(19-3)7-5-14/h4-7,12-13,18H,8-10H2,1-3H3
InChIKeyIUUDDSMPQIVINR-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.83
Rot. Bonds3

About 1-(4-methoxyanilino)-2,4-dimethylcyclohexane-1-carbonitrile

1-(4-methoxyanilino)-2,4-dimethylcyclohexane-1-carbonitrile (PubChem CID 64756359) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 1-(4-methoxyanilino)-2,4-dimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-methoxyanilino)-2,4-dimethylcyclohexane-1-carbonitrile
PubChem CID64756359
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name1-(4-methoxyanilino)-2,4-dimethylcyclohexane-1-carbonitrile
SMILESCOc1ccc(NC2(C#N)CCC(C)CC2C)cc1
InChIInChI=1S/C16H22N2O/c1-12-8-9-16(11-17,13(2)10-12)18-14-4-6-15(19-3)7-5-14/h4-7,12-13,18H,8-10H2,1-3H3
InChIKeyIUUDDSMPQIVINR-UHFFFAOYSA-N
XLogP3.83
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.83
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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Related Compounds

1-(4-methoxyanilino)-2,4,4-trimethylcyclopentane-1-carbonitrile
CID 106661422
1-(3-bromoanilino)-2,4-dimethylcyclohexane-1-carbonitrile
CID 64753909
1-(2-methoxyethylamino)-2,4-dimethylcyclohexane-1-carbonitrile
CID 64754745
3-cyclopropyl-1-(4-methoxyanilino)cyclohexane-1-carbonitrile
CID 64624840
1-(4-methoxyanilino)-3-methylcyclopentane-1-carboxamide
CID 64516643
3-(4-methoxyanilino)thiolane-3-carbonitrile
CID 60988161
1-(3-methoxyanilino)-4-methylcyclohexane-1-carbonitrile
CID 54887163
8-(4-methoxyanilino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
CID 60987198
1-[2-(4-methoxyphenyl)ethyl]-2,4-dimethylcyclohexan-1-ol
CID 65444720
1-[hydroxy-(4-methoxyphenyl)methyl]-4-methylcyclohexane-1-carbonitrile
CID 79129101
N-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-4-methylcyclohexyl]-4-methylaniline
CID 30312310
1-methoxy-4-(4-methylcyclohexyl)benzene;hydrate
CID 144745908

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyanilino)-2,4-dimethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(4-methoxyanilino)-2,4-dimethylcyclohexane-1-carbonitrile (CID 64756359) is 1-(4-methoxyanilino)-2,4-dimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(4-methoxyanilino)-2,4-dimethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(4-methoxyanilino)-2,4-dimethylcyclohexane-1-carbonitrile is COc1ccc(NC2(C#N)CCC(C)CC2C)cc1.
What is the InChIKey of 1-(4-methoxyanilino)-2,4-dimethylcyclohexane-1-carbonitrile?
The InChIKey is IUUDDSMPQIVINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-12-8-9-16(11-17,13(2)10-12)18-14-4-6-15(19-3)7-5-14/h4-7,12-13,18H,8-10H2,1-3H3.
What are the key properties of 1-(4-methoxyanilino)-2,4-dimethylcyclohexane-1-carbonitrile?
1-(4-methoxyanilino)-2,4-dimethylcyclohexane-1-carbonitrile has a molecular weight of 258.37 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyanilino)-2,4-dimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 64756359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).