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

C16H21N3 — CID 55117774

IUPAC3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropanenitrile
SMILESN#CCC(c1ccccc1)N1C2CCC1CC(N)C2
InChIInChI=1S/C16H21N3/c17-9-8-16(12-4-2-1-3-5-12)19-14-6-7-15(19)11-13(18)10-14/h1-5,13-16H,6-8,10-11,18H2
InChIKeyVMUPYLBGWWMCEK-UHFFFAOYSA-N
MW255.37 g/mol
LogP2.60
Rot. Bonds3

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

3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropanenitrile (PubChem CID 55117774) has the molecular formula C16H21N3 and a molecular weight of 255.37 g/mol. Its IUPAC name is 3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropanenitrile
PubChem CID55117774
Molecular FormulaC16H21N3
Molecular Weight255.37 g/mol
Exact Mass255.17
IUPAC Name3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropanenitrile
SMILESN#CCC(c1ccccc1)N1C2CCC1CC(N)C2
InChIInChI=1S/C16H21N3/c17-9-8-16(12-4-2-1-3-5-12)19-14-6-7-15(19)11-13(18)10-14/h1-5,13-16H,6-8,10-11,18H2
InChIKeyVMUPYLBGWWMCEK-UHFFFAOYSA-N
XLogP2.60
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropanenitrile?
The IUPAC name of 3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropanenitrile (CID 55117774) is 3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropanenitrile.
What is the SMILES notation for 3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropanenitrile?
The canonical SMILES for 3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropanenitrile is N#CCC(c1ccccc1)N1C2CCC1CC(N)C2.
What is the InChIKey of 3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropanenitrile?
The InChIKey is VMUPYLBGWWMCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c17-9-8-16(12-4-2-1-3-5-12)19-14-6-7-15(19)11-13(18)10-14/h1-5,13-16H,6-8,10-11,18H2.
What are the key properties of 3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropanenitrile?
3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropanenitrile has a molecular weight of 255.37 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropanenitrile is sourced from PubChem (CID 55117774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).