3-[3-(ethylamino)-9-azabicyclo[3.3.1]nonan-9-yl]benzonitrile

C17H23N3 — CID 62712716

IUPAC3-[3-(ethylamino)-9-azabicyclo[3.3.1]nonan-9-yl]benzonitrile
SMILESCCNC1CC2CCCC(C1)N2c1cccc(C#N)c1
InChIInChI=1S/C17H23N3/c1-2-19-14-10-16-7-4-8-17(11-14)20(16)15-6-3-5-13(9-15)12-18/h3,5-6,9,14,16-17,19H,2,4,7-8,10-11H2,1H3
InChIKeyGKXSMIHBFNSWGV-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.06
Rot. Bonds3

About 3-[3-(ethylamino)-9-azabicyclo[3.3.1]nonan-9-yl]benzonitrile

3-[3-(ethylamino)-9-azabicyclo[3.3.1]nonan-9-yl]benzonitrile (PubChem CID 62712716) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is 3-[3-(ethylamino)-9-azabicyclo[3.3.1]nonan-9-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-(ethylamino)-9-azabicyclo[3.3.1]nonan-9-yl]benzonitrile
PubChem CID62712716
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name3-[3-(ethylamino)-9-azabicyclo[3.3.1]nonan-9-yl]benzonitrile
SMILESCCNC1CC2CCCC(C1)N2c1cccc(C#N)c1
InChIInChI=1S/C17H23N3/c1-2-19-14-10-16-7-4-8-17(11-14)20(16)15-6-3-5-13(9-15)12-18/h3,5-6,9,14,16-17,19H,2,4,7-8,10-11H2,1H3
InChIKeyGKXSMIHBFNSWGV-UHFFFAOYSA-N
XLogP3.06
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(ethylamino)-9-azabicyclo[3.3.1]nonan-9-yl]benzonitrile?
The IUPAC name of 3-[3-(ethylamino)-9-azabicyclo[3.3.1]nonan-9-yl]benzonitrile (CID 62712716) is 3-[3-(ethylamino)-9-azabicyclo[3.3.1]nonan-9-yl]benzonitrile.
What is the SMILES notation for 3-[3-(ethylamino)-9-azabicyclo[3.3.1]nonan-9-yl]benzonitrile?
The canonical SMILES for 3-[3-(ethylamino)-9-azabicyclo[3.3.1]nonan-9-yl]benzonitrile is CCNC1CC2CCCC(C1)N2c1cccc(C#N)c1.
What is the InChIKey of 3-[3-(ethylamino)-9-azabicyclo[3.3.1]nonan-9-yl]benzonitrile?
The InChIKey is GKXSMIHBFNSWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3/c1-2-19-14-10-16-7-4-8-17(11-14)20(16)15-6-3-5-13(9-15)12-18/h3,5-6,9,14,16-17,19H,2,4,7-8,10-11H2,1H3.
What are the key properties of 3-[3-(ethylamino)-9-azabicyclo[3.3.1]nonan-9-yl]benzonitrile?
3-[3-(ethylamino)-9-azabicyclo[3.3.1]nonan-9-yl]benzonitrile has a molecular weight of 269.39 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(ethylamino)-9-azabicyclo[3.3.1]nonan-9-yl]benzonitrile is sourced from PubChem (CID 62712716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).