4-[[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]benzonitrile

C17H24N4O — CID 68519084

IUPAC4-[[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CC3CN(CCCN)CC(C2)O3)cc1
InChIInChI=1S/C17H24N4O/c18-6-1-7-20-10-16-12-21(13-17(11-20)22-16)9-15-4-2-14(8-19)3-5-15/h2-5,16-17H,1,6-7,9-13,18H2
InChIKeyQEHBJJDEVRNINP-UHFFFAOYSA-N
MW300.41 g/mol
LogP0.79
Rot. Bonds5

About 4-[[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]benzonitrile

4-[[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]benzonitrile (PubChem CID 68519084) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 4-[[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]benzonitrile
PubChem CID68519084
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name4-[[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CC3CN(CCCN)CC(C2)O3)cc1
InChIInChI=1S/C17H24N4O/c18-6-1-7-20-10-16-12-21(13-17(11-20)22-16)9-15-4-2-14(8-19)3-5-15/h2-5,16-17H,1,6-7,9-13,18H2
InChIKeyQEHBJJDEVRNINP-UHFFFAOYSA-N
XLogP0.79
TPSA65.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]benzonitrile?
The IUPAC name of 4-[[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]benzonitrile (CID 68519084) is 4-[[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]benzonitrile is N#Cc1ccc(CN2CC3CN(CCCN)CC(C2)O3)cc1.
What is the InChIKey of 4-[[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]benzonitrile?
The InChIKey is QEHBJJDEVRNINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O/c18-6-1-7-20-10-16-12-21(13-17(11-20)22-16)9-15-4-2-14(8-19)3-5-15/h2-5,16-17H,1,6-7,9-13,18H2.
What are the key properties of 4-[[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]benzonitrile?
4-[[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]benzonitrile has a molecular weight of 300.41 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]benzonitrile is sourced from PubChem (CID 68519084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).