4-[(3-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]benzonitrile

C17H22N2O — CID 110197970

IUPAC4-[(3-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]benzonitrile
SMILESCOC1CCC12CCN(Cc1ccc(C#N)cc1)CC2
InChIInChI=1S/C17H22N2O/c1-20-16-6-7-17(16)8-10-19(11-9-17)13-15-4-2-14(12-18)3-5-15/h2-5,16H,6-11,13H2,1H3
InChIKeyJCRHPTRQNPOXJO-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.95
Rot. Bonds3

About 4-[(3-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]benzonitrile

4-[(3-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]benzonitrile (PubChem CID 110197970) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 4-[(3-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]benzonitrile
PubChem CID110197970
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name4-[(3-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]benzonitrile
SMILESCOC1CCC12CCN(Cc1ccc(C#N)cc1)CC2
InChIInChI=1S/C17H22N2O/c1-20-16-6-7-17(16)8-10-19(11-9-17)13-15-4-2-14(12-18)3-5-15/h2-5,16H,6-11,13H2,1H3
InChIKeyJCRHPTRQNPOXJO-UHFFFAOYSA-N
XLogP2.95
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]benzonitrile?
The IUPAC name of 4-[(3-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]benzonitrile (CID 110197970) is 4-[(3-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(3-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(3-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]benzonitrile is COC1CCC12CCN(Cc1ccc(C#N)cc1)CC2.
What is the InChIKey of 4-[(3-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]benzonitrile?
The InChIKey is JCRHPTRQNPOXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-20-16-6-7-17(16)8-10-19(11-9-17)13-15-4-2-14(12-18)3-5-15/h2-5,16H,6-11,13H2,1H3.
What are the key properties of 4-[(3-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]benzonitrile?
4-[(3-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]benzonitrile has a molecular weight of 270.38 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]benzonitrile is sourced from PubChem (CID 110197970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).