3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile

C16H20N2O2 — CID 66391522

IUPAC3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile
SMILESN#Cc1cccc(OCCCN2CC3CCC(C2)O3)c1
InChIInChI=1S/C16H20N2O2/c17-10-13-3-1-4-14(9-13)19-8-2-7-18-11-15-5-6-16(12-18)20-15/h1,3-4,9,15-16H,2,5-8,11-12H2
InChIKeyFSECCIIFHWOVIY-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.19
Rot. Bonds5

About 3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile

3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile (PubChem CID 66391522) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile
PubChem CID66391522
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile
SMILESN#Cc1cccc(OCCCN2CC3CCC(C2)O3)c1
InChIInChI=1S/C16H20N2O2/c17-10-13-3-1-4-14(9-13)19-8-2-7-18-11-15-5-6-16(12-18)20-15/h1,3-4,9,15-16H,2,5-8,11-12H2
InChIKeyFSECCIIFHWOVIY-UHFFFAOYSA-N
XLogP2.19
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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3-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile
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3-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]benzonitrile
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3-[2-(2-methylmorpholin-4-yl)ethoxy]benzonitrile
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CID 62123740

Frequently Asked Questions

What is the IUPAC name of 3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile?
The IUPAC name of 3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile (CID 66391522) is 3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile.
What is the SMILES notation for 3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile?
The canonical SMILES for 3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile is N#Cc1cccc(OCCCN2CC3CCC(C2)O3)c1.
What is the InChIKey of 3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile?
The InChIKey is FSECCIIFHWOVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c17-10-13-3-1-4-14(9-13)19-8-2-7-18-11-15-5-6-16(12-18)20-15/h1,3-4,9,15-16H,2,5-8,11-12H2.
What are the key properties of 3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile?
3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile has a molecular weight of 272.35 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile is sourced from PubChem (CID 66391522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).