1-(3-methoxyanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile

C18H26N2O — CID 115999180

IUPAC1-(3-methoxyanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile
SMILESCOc1cccc(NC2(C#N)CC(C)(C)CC(C)(C)C2)c1
InChIInChI=1S/C18H26N2O/c1-16(2)10-17(3,4)12-18(11-16,13-19)20-14-7-6-8-15(9-14)21-5/h6-9,20H,10-12H2,1-5H3
InChIKeyMGJXDMONLOQLPX-UHFFFAOYSA-N
MW286.42 g/mol
LogP4.61
Rot. Bonds3

About 1-(3-methoxyanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile

1-(3-methoxyanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile (PubChem CID 115999180) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 1-(3-methoxyanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-methoxyanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile
PubChem CID115999180
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name1-(3-methoxyanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile
SMILESCOc1cccc(NC2(C#N)CC(C)(C)CC(C)(C)C2)c1
InChIInChI=1S/C18H26N2O/c1-16(2)10-17(3,4)12-18(11-16,13-19)20-14-7-6-8-15(9-14)21-5/h6-9,20H,10-12H2,1-5H3
InChIKeyMGJXDMONLOQLPX-UHFFFAOYSA-N
XLogP4.61
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-fluoroanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile
CID 115999177
1-(3-methoxyanilino)-4-methylcyclohexane-1-carbonitrile
CID 54887163
4-(3-methoxyanilino)-1-methylazepane-4-carbonitrile
CID 65075260
1-(3-methoxyanilino)-3-methylcyclohexane-1-carbonitrile
CID 54887116
3-(3-methoxyanilino)-1,1-dioxothiane-3-carbonitrile
CID 63923259
3-cyclopropyl-1-(3-methoxyanilino)cyclohexane-1-carbonitrile
CID 64625229
1-(1,2-dihydroacenaphthylen-1-yl)-4-(3-methoxyanilino)piperidine-4-carbonitrile
CID 18782402
3-(3-chloroanilino)-5,5-dimethylthiane-3-carbonitrile
CID 79959016
3-(3-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carbonitrile
CID 54887533
1-(3-methoxyanilino)-3,3-dimethylcyclopentane-1-carboxylic acid
CID 80700013
N-[1-(aminomethyl)-2,4,4-trimethylcyclopentyl]-3-methoxyaniline
CID 106663198
2-(3-methoxyanilino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile
CID 66508156

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(3-methoxyanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile (CID 115999180) is 1-(3-methoxyanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(3-methoxyanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(3-methoxyanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile is COc1cccc(NC2(C#N)CC(C)(C)CC(C)(C)C2)c1.
What is the InChIKey of 1-(3-methoxyanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile?
The InChIKey is MGJXDMONLOQLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-16(2)10-17(3,4)12-18(11-16,13-19)20-14-7-6-8-15(9-14)21-5/h6-9,20H,10-12H2,1-5H3.
What are the key properties of 1-(3-methoxyanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile?
1-(3-methoxyanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile has a molecular weight of 286.42 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 115999180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).