3-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenoxy]propanenitrile

C24H26N2O — CID 171969388

IUPAC3-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenoxy]propanenitrile
SMILESN#CCCOc1ccc(C2=CC3CCCC(C2)N3Cc2ccccc2)cc1
InChIInChI=1S/C24H26N2O/c25-14-5-15-27-24-12-10-20(11-13-24)21-16-22-8-4-9-23(17-21)26(22)18-19-6-2-1-3-7-19/h1-3,6-7,10-13,16,22-23H,4-5,8-9,15,17-18H2
InChIKeyFBWXYVYFAASYAM-UHFFFAOYSA-N
MW358.49 g/mol
LogP5.19
Rot. Bonds6

About 3-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenoxy]propanenitrile

3-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenoxy]propanenitrile (PubChem CID 171969388) has the molecular formula C24H26N2O and a molecular weight of 358.49 g/mol. Its IUPAC name is 3-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenoxy]propanenitrile.

Molecular Properties

Compound Name3-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenoxy]propanenitrile
PubChem CID171969388
Molecular FormulaC24H26N2O
Molecular Weight358.49 g/mol
Exact Mass358.20
IUPAC Name3-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenoxy]propanenitrile
SMILESN#CCCOc1ccc(C2=CC3CCCC(C2)N3Cc2ccccc2)cc1
InChIInChI=1S/C24H26N2O/c25-14-5-15-27-24-12-10-20(11-13-24)21-16-22-8-4-9-23(17-21)26(22)18-19-6-2-1-3-7-19/h1-3,6-7,10-13,16,22-23H,4-5,8-9,15,17-18H2
InChIKeyFBWXYVYFAASYAM-UHFFFAOYSA-N
XLogP5.19
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.49
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenoxy]propanenitrile?
The IUPAC name of 3-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenoxy]propanenitrile (CID 171969388) is 3-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenoxy]propanenitrile.
What is the SMILES notation for 3-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenoxy]propanenitrile?
The canonical SMILES for 3-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenoxy]propanenitrile is N#CCCOc1ccc(C2=CC3CCCC(C2)N3Cc2ccccc2)cc1.
What is the InChIKey of 3-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenoxy]propanenitrile?
The InChIKey is FBWXYVYFAASYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O/c25-14-5-15-27-24-12-10-20(11-13-24)21-16-22-8-4-9-23(17-21)26(22)18-19-6-2-1-3-7-19/h1-3,6-7,10-13,16,22-23H,4-5,8-9,15,17-18H2.
What are the key properties of 3-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenoxy]propanenitrile?
3-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenoxy]propanenitrile has a molecular weight of 358.49 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenoxy]propanenitrile is sourced from PubChem (CID 171969388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).