4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzonitrile

C15H19N3 — CID 61235396

IUPAC4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1N1C2CCC1CC(N)C2
InChIInChI=1S/C15H19N3/c1-10-6-11(9-16)2-5-15(10)18-13-3-4-14(18)8-12(17)7-13/h2,5-6,12-14H,3-4,7-8,17H2,1H3
InChIKeyWJSSSUKHWSTUSD-UHFFFAOYSA-N
MW241.34 g/mol
LogP2.33
Rot. Bonds1

About 4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzonitrile

4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzonitrile (PubChem CID 61235396) has the molecular formula C15H19N3 and a molecular weight of 241.34 g/mol. Its IUPAC name is 4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzonitrile.

Molecular Properties

Compound Name4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzonitrile
PubChem CID61235396
Molecular FormulaC15H19N3
Molecular Weight241.34 g/mol
Exact Mass241.16
IUPAC Name4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1N1C2CCC1CC(N)C2
InChIInChI=1S/C15H19N3/c1-10-6-11(9-16)2-5-15(10)18-13-3-4-14(18)8-12(17)7-13/h2,5-6,12-14H,3-4,7-8,17H2,1H3
InChIKeyWJSSSUKHWSTUSD-UHFFFAOYSA-N
XLogP2.33
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzonitrile?
The IUPAC name of 4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzonitrile (CID 61235396) is 4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzonitrile.
What is the SMILES notation for 4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzonitrile?
The canonical SMILES for 4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzonitrile is Cc1cc(C#N)ccc1N1C2CCC1CC(N)C2.
What is the InChIKey of 4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzonitrile?
The InChIKey is WJSSSUKHWSTUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3/c1-10-6-11(9-16)2-5-15(10)18-13-3-4-14(18)8-12(17)7-13/h2,5-6,12-14H,3-4,7-8,17H2,1H3.
What are the key properties of 4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzonitrile?
4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzonitrile has a molecular weight of 241.34 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzonitrile is sourced from PubChem (CID 61235396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).