3-(2-cyanoethylamino)pentanenitrile

C8H13N3 — CID 23466952

IUPAC3-(2-cyanoethylamino)pentanenitrile
SMILESCCC(CC#N)NCCC#N
InChIInChI=1S/C8H13N3/c1-2-8(4-6-10)11-7-3-5-9/h8,11H,2-4,7H2,1H3
InChIKeyKYDZYFOYJFBHGS-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.18
Rot. Bonds5

About 3-(2-cyanoethylamino)pentanenitrile

3-(2-cyanoethylamino)pentanenitrile (PubChem CID 23466952) has the molecular formula C8H13N3 and a molecular weight of 151.21 g/mol. Its IUPAC name is 3-(2-cyanoethylamino)pentanenitrile.

Molecular Properties

Compound Name3-(2-cyanoethylamino)pentanenitrile
PubChem CID23466952
Molecular FormulaC8H13N3
Molecular Weight151.21 g/mol
Exact Mass151.11
IUPAC Name3-(2-cyanoethylamino)pentanenitrile
SMILESCCC(CC#N)NCCC#N
InChIInChI=1S/C8H13N3/c1-2-8(4-6-10)11-7-3-5-9/h8,11H,2-4,7H2,1H3
InChIKeyKYDZYFOYJFBHGS-UHFFFAOYSA-N
XLogP1.18
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.18
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)pentanenitrile?
The IUPAC name of 3-(2-cyanoethylamino)pentanenitrile (CID 23466952) is 3-(2-cyanoethylamino)pentanenitrile.
What is the SMILES notation for 3-(2-cyanoethylamino)pentanenitrile?
The canonical SMILES for 3-(2-cyanoethylamino)pentanenitrile is CCC(CC#N)NCCC#N.
What is the InChIKey of 3-(2-cyanoethylamino)pentanenitrile?
The InChIKey is KYDZYFOYJFBHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3/c1-2-8(4-6-10)11-7-3-5-9/h8,11H,2-4,7H2,1H3.
What are the key properties of 3-(2-cyanoethylamino)pentanenitrile?
3-(2-cyanoethylamino)pentanenitrile has a molecular weight of 151.21 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanoethylamino)pentanenitrile is sourced from PubChem (CID 23466952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).