3-(2-cyanoethylamino)propanenitrile

C6H9N3 — CID 8149

IUPAC3-(2-cyanoethylamino)propanenitrile
SMILESN#CCCNCCC#N
InChIInChI=1S/C6H9N3/c7-3-1-5-9-6-2-4-8/h9H,1-2,5-6H2
InChIKeySBAJRGRUGUQKAF-UHFFFAOYSA-N
MW123.16 g/mol
LogP0.40
Rot. Bonds4

About 3-(2-cyanoethylamino)propanenitrile

3-(2-cyanoethylamino)propanenitrile (PubChem CID 8149) has the molecular formula C6H9N3 and a molecular weight of 123.16 g/mol. Its IUPAC name is 3-(2-cyanoethylamino)propanenitrile.

Molecular Properties

Compound Name3-(2-cyanoethylamino)propanenitrile
PubChem CID8149
Molecular FormulaC6H9N3
Molecular Weight123.16 g/mol
Exact Mass123.08
IUPAC Name3-(2-cyanoethylamino)propanenitrile
SMILESN#CCCNCCC#N
InChIInChI=1S/C6H9N3/c7-3-1-5-9-6-2-4-8/h9H,1-2,5-6H2
InChIKeySBAJRGRUGUQKAF-UHFFFAOYSA-N
XLogP0.40
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.16
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-cyanoethylamino)propanenitrile?
The IUPAC name of 3-(2-cyanoethylamino)propanenitrile (CID 8149) is 3-(2-cyanoethylamino)propanenitrile.
What is the SMILES notation for 3-(2-cyanoethylamino)propanenitrile?
The canonical SMILES for 3-(2-cyanoethylamino)propanenitrile is N#CCCNCCC#N.
What is the InChIKey of 3-(2-cyanoethylamino)propanenitrile?
The InChIKey is SBAJRGRUGUQKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3/c7-3-1-5-9-6-2-4-8/h9H,1-2,5-6H2.
What are the key properties of 3-(2-cyanoethylamino)propanenitrile?
3-(2-cyanoethylamino)propanenitrile has a molecular weight of 123.16 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanoethylamino)propanenitrile is sourced from PubChem (CID 8149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).