3-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethoxy]benzonitrile

C17H23N3O — CID 79084884

IUPAC3-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethoxy]benzonitrile
SMILESCN1C2CCC1CN(CCOc1cccc(C#N)c1)CC2
InChIInChI=1S/C17H23N3O/c1-19-15-5-6-16(19)13-20(8-7-15)9-10-21-17-4-2-3-14(11-17)12-18/h2-4,11,15-16H,5-10,13H2,1H3
InChIKeyWCUAYHCGESGWQI-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.11
Rot. Bonds4

About 3-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethoxy]benzonitrile

3-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethoxy]benzonitrile (PubChem CID 79084884) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethoxy]benzonitrile
PubChem CID79084884
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name3-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethoxy]benzonitrile
SMILESCN1C2CCC1CN(CCOc1cccc(C#N)c1)CC2
InChIInChI=1S/C17H23N3O/c1-19-15-5-6-16(19)13-20(8-7-15)9-10-21-17-4-2-3-14(11-17)12-18/h2-4,11,15-16H,5-10,13H2,1H3
InChIKeyWCUAYHCGESGWQI-UHFFFAOYSA-N
XLogP2.11
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile
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3-[2-(4-bromophenoxy)ethyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
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3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]benzonitrile
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3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzonitrile
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3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethoxy]benzonitrile?
The IUPAC name of 3-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethoxy]benzonitrile (CID 79084884) is 3-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethoxy]benzonitrile?
The canonical SMILES for 3-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethoxy]benzonitrile is CN1C2CCC1CN(CCOc1cccc(C#N)c1)CC2.
What is the InChIKey of 3-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethoxy]benzonitrile?
The InChIKey is WCUAYHCGESGWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-19-15-5-6-16(19)13-20(8-7-15)9-10-21-17-4-2-3-14(11-17)12-18/h2-4,11,15-16H,5-10,13H2,1H3.
What are the key properties of 3-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethoxy]benzonitrile?
3-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethoxy]benzonitrile has a molecular weight of 285.39 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethoxy]benzonitrile is sourced from PubChem (CID 79084884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).