8-[(1R)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile

C16H20N2 — CID 70025328

IUPAC8-[(1R)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESC[C@H](c1ccccc1)N1C2CCC1CC(C#N)C2
InChIInChI=1S/C16H20N2/c1-12(14-5-3-2-4-6-14)18-15-7-8-16(18)10-13(9-15)11-17/h2-6,12-13,15-16H,7-10H2,1H3/t12-,13?,15?,16?/m1/s1
InChIKeyRZOTYSLCQPBDGK-KHZFOJANSA-N
MW240.35 g/mol
LogP3.51
Rot. Bonds2

About 8-[(1R)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile

8-[(1R)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile (PubChem CID 70025328) has the molecular formula C16H20N2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 8-[(1R)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile.

Molecular Properties

Compound Name8-[(1R)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile
PubChem CID70025328
Molecular FormulaC16H20N2
Molecular Weight240.35 g/mol
Exact Mass240.16
IUPAC Name8-[(1R)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESC[C@H](c1ccccc1)N1C2CCC1CC(C#N)C2
InChIInChI=1S/C16H20N2/c1-12(14-5-3-2-4-6-14)18-15-7-8-16(18)10-13(9-15)11-17/h2-6,12-13,15-16H,7-10H2,1H3/t12-,13?,15?,16?/m1/s1
InChIKeyRZOTYSLCQPBDGK-KHZFOJANSA-N
XLogP3.51
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9-(1-phenylethyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 55105792
[(1R,3S,4S)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 25324057
[(1S,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 102488734
8-(2-phenylethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 20524142
2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde
CID 135072267
(1R,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde
CID 132564041
(2S,5R)-2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrolidine
CID 10976568
(2S,5R)-1-benzhydrylpyrrolidine-2,5-dicarbonitrile
CID 11500212
1-(2-hydroxy-2-phenylethyl)piperidine-4-carbonitrile
CID 48940005
(2S,4S)-4-fluoro-1-(1-phenylethyl)pyrrolidine-2-carbonitrile
CID 176907962
8-(2-methyl-1-phenylpropyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 63194011
3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropanenitrile
CID 55117774

Frequently Asked Questions

What is the IUPAC name of 8-[(1R)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The IUPAC name of 8-[(1R)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile (CID 70025328) is 8-[(1R)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile.
What is the SMILES notation for 8-[(1R)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The canonical SMILES for 8-[(1R)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile is C[C@H](c1ccccc1)N1C2CCC1CC(C#N)C2.
What is the InChIKey of 8-[(1R)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The InChIKey is RZOTYSLCQPBDGK-KHZFOJANSA-N. The full InChI is InChI=1S/C16H20N2/c1-12(14-5-3-2-4-6-14)18-15-7-8-16(18)10-13(9-15)11-17/h2-6,12-13,15-16H,7-10H2,1H3/t12-,13?,15?,16?/m1/s1.
What are the key properties of 8-[(1R)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile?
8-[(1R)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile has a molecular weight of 240.35 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1R)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile is sourced from PubChem (CID 70025328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).