3-(3-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carbonitrile

C15H19N3O — CID 54887533

IUPAC3-(3-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carbonitrile
SMILESCOc1cccc(NC2(C#N)CN3CCC2CC3)c1
InChIInChI=1S/C15H19N3O/c1-19-14-4-2-3-13(9-14)17-15(10-16)11-18-7-5-12(15)6-8-18/h2-4,9,12,17H,5-8,11H2,1H3
InChIKeyIRLSDVTYWGUKPD-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.10
Rot. Bonds3

About 3-(3-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carbonitrile

3-(3-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carbonitrile (PubChem CID 54887533) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 3-(3-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carbonitrile.

Molecular Properties

Compound Name3-(3-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carbonitrile
PubChem CID54887533
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name3-(3-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carbonitrile
SMILESCOc1cccc(NC2(C#N)CN3CCC2CC3)c1
InChIInChI=1S/C15H19N3O/c1-19-14-4-2-3-13(9-14)17-15(10-16)11-18-7-5-12(15)6-8-18/h2-4,9,12,17H,5-8,11H2,1H3
InChIKeyIRLSDVTYWGUKPD-UHFFFAOYSA-N
XLogP2.10
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-cyclopropyl-1-(3-methoxyanilino)cyclohexane-1-carbonitrile
CID 64625229
1-(3-methoxyanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile
CID 115999180
3-(3-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-ol
CID 12938005
1-(1,2-dihydroacenaphthylen-1-yl)-4-(3-methoxyanilino)piperidine-4-carbonitrile
CID 18782402
2-[1-[(3-methoxyanilino)methyl]cyclopropyl]acetonitrile
CID 65480955
3-(3-methoxyanilino)-1,1-dioxothiane-3-carbonitrile
CID 63923259
1-(3-methoxyanilino)-3,4-dimethylcyclohexane-1-carboxylic acid
CID 64744281
1-(1-cyano-4-methylcyclohexyl)-3-(3-methoxyphenyl)urea
CID 61310955
N-[1-(aminomethyl)-4-(trifluoromethyl)cyclohexyl]-3-methoxyaniline
CID 65377332

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carbonitrile?
The IUPAC name of 3-(3-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carbonitrile (CID 54887533) is 3-(3-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carbonitrile.
What is the SMILES notation for 3-(3-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carbonitrile?
The canonical SMILES for 3-(3-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carbonitrile is COc1cccc(NC2(C#N)CN3CCC2CC3)c1.
What is the InChIKey of 3-(3-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carbonitrile?
The InChIKey is IRLSDVTYWGUKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-19-14-4-2-3-13(9-14)17-15(10-16)11-18-7-5-12(15)6-8-18/h2-4,9,12,17H,5-8,11H2,1H3.
What are the key properties of 3-(3-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carbonitrile?
3-(3-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carbonitrile has a molecular weight of 257.34 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carbonitrile is sourced from PubChem (CID 54887533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).