3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]propanenitrile

C12H20N2 — CID 43082694

IUPAC3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]propanenitrile
SMILESCC(NCCC#N)C1CC2CCC1C2
InChIInChI=1S/C12H20N2/c1-9(14-6-2-5-13)12-8-10-3-4-11(12)7-10/h9-12,14H,2-4,6-8H2,1H3
InChIKeyVYDHLJKNJGWFSP-UHFFFAOYSA-N
MW192.31 g/mol
LogP2.31
Rot. Bonds4

About 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]propanenitrile

3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]propanenitrile (PubChem CID 43082694) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]propanenitrile
PubChem CID43082694
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]propanenitrile
SMILESCC(NCCC#N)C1CC2CCC1C2
InChIInChI=1S/C12H20N2/c1-9(14-6-2-5-13)12-8-10-3-4-11(12)7-10/h9-12,14H,2-4,6-8H2,1H3
InChIKeyVYDHLJKNJGWFSP-UHFFFAOYSA-N
XLogP2.31
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]propanenitrile?
The IUPAC name of 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]propanenitrile (CID 43082694) is 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]propanenitrile.
What is the SMILES notation for 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]propanenitrile?
The canonical SMILES for 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]propanenitrile is CC(NCCC#N)C1CC2CCC1C2.
What is the InChIKey of 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]propanenitrile?
The InChIKey is VYDHLJKNJGWFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2/c1-9(14-6-2-5-13)12-8-10-3-4-11(12)7-10/h9-12,14H,2-4,6-8H2,1H3.
What are the key properties of 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]propanenitrile?
3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]propanenitrile has a molecular weight of 192.31 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]propanenitrile is sourced from PubChem (CID 43082694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).