2-amino-2-(2-azabicyclo[2.1.1]hexan-5-yl)propanenitrile

C8H13N3 — CID 127016539

IUPAC2-amino-2-(2-azabicyclo[2.1.1]hexan-5-yl)propanenitrile
SMILESCC(N)(C#N)C1C2CNC1C2
InChIInChI=1S/C8H13N3/c1-8(10,4-9)7-5-2-6(7)11-3-5/h5-7,11H,2-3,10H2,1H3
InChIKeyYFQHTTLEJRSDDB-UHFFFAOYSA-N
MW151.21 g/mol
LogP-0.16
Rot. Bonds1

About 2-amino-2-(2-azabicyclo[2.1.1]hexan-5-yl)propanenitrile

2-amino-2-(2-azabicyclo[2.1.1]hexan-5-yl)propanenitrile (PubChem CID 127016539) has the molecular formula C8H13N3 and a molecular weight of 151.21 g/mol. Its IUPAC name is 2-amino-2-(2-azabicyclo[2.1.1]hexan-5-yl)propanenitrile.

Molecular Properties

Compound Name2-amino-2-(2-azabicyclo[2.1.1]hexan-5-yl)propanenitrile
PubChem CID127016539
Molecular FormulaC8H13N3
Molecular Weight151.21 g/mol
Exact Mass151.11
IUPAC Name2-amino-2-(2-azabicyclo[2.1.1]hexan-5-yl)propanenitrile
SMILESCC(N)(C#N)C1C2CNC1C2
InChIInChI=1S/C8H13N3/c1-8(10,4-9)7-5-2-6(7)11-3-5/h5-7,11H,2-3,10H2,1H3
InChIKeyYFQHTTLEJRSDDB-UHFFFAOYSA-N
XLogP-0.16
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-fluoro-3,4-dimethylpentan-2-yl)-2-azabicyclo[2.1.1]hexane
CID 127016526
(1S,4S)-2-azabicyclo[2.1.0]pentane
CID 29082085
(1R,4R)-2-azabicyclo[2.1.0]pentane
CID 29082087
2-azabicyclo[2.1.0]pentane;hydrochloride
CID 67309553
(1R,4S)-5-methyl-2-azabicyclo[2.1.1]hexane
CID 168742834
7-azabicyclo[4.2.0]octane-3-carbonitrile
CID 66606965
tert-butyl (1S,4R)-2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177168945
(1S,4R,5S)-5-fluoro-2-azabicyclo[2.1.1]hexane
CID 55280748
2-azabicyclo[2.1.1]hexane-5-thiol
CID 123927307
6-azatricyclo[3.2.1.03,8]octane
CID 129230389
(2S,4R)-2,4-dicyclopropylpyrrolidine
CID 92569047
(3S,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylic acid;2-methylpropan-2-amine
CID 174521109

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(2-azabicyclo[2.1.1]hexan-5-yl)propanenitrile?
The IUPAC name of 2-amino-2-(2-azabicyclo[2.1.1]hexan-5-yl)propanenitrile (CID 127016539) is 2-amino-2-(2-azabicyclo[2.1.1]hexan-5-yl)propanenitrile.
What is the SMILES notation for 2-amino-2-(2-azabicyclo[2.1.1]hexan-5-yl)propanenitrile?
The canonical SMILES for 2-amino-2-(2-azabicyclo[2.1.1]hexan-5-yl)propanenitrile is CC(N)(C#N)C1C2CNC1C2.
What is the InChIKey of 2-amino-2-(2-azabicyclo[2.1.1]hexan-5-yl)propanenitrile?
The InChIKey is YFQHTTLEJRSDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3/c1-8(10,4-9)7-5-2-6(7)11-3-5/h5-7,11H,2-3,10H2,1H3.
What are the key properties of 2-amino-2-(2-azabicyclo[2.1.1]hexan-5-yl)propanenitrile?
2-amino-2-(2-azabicyclo[2.1.1]hexan-5-yl)propanenitrile has a molecular weight of 151.21 g/mol, XLogP of -0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2-azabicyclo[2.1.1]hexan-5-yl)propanenitrile is sourced from PubChem (CID 127016539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).