3-(pentylamino)propanenitrile

C8H16N2 — CID 2760311

IUPAC3-(pentylamino)propanenitrile
SMILESCCCCCNCCC#N
InChIInChI=1S/C8H16N2/c1-2-3-4-7-10-8-5-6-9/h10H,2-5,7-8H2,1H3
InChIKeyUSJGCZUFFGVFMY-UHFFFAOYSA-N
MW140.23 g/mol
LogP1.68
Rot. Bonds6

About 3-(pentylamino)propanenitrile

3-(pentylamino)propanenitrile (PubChem CID 2760311) has the molecular formula C8H16N2 and a molecular weight of 140.23 g/mol. Its IUPAC name is 3-(pentylamino)propanenitrile.

Molecular Properties

Compound Name3-(pentylamino)propanenitrile
PubChem CID2760311
Molecular FormulaC8H16N2
Molecular Weight140.23 g/mol
Exact Mass140.13
IUPAC Name3-(pentylamino)propanenitrile
SMILESCCCCCNCCC#N
InChIInChI=1S/C8H16N2/c1-2-3-4-7-10-8-5-6-9/h10H,2-5,7-8H2,1H3
InChIKeyUSJGCZUFFGVFMY-UHFFFAOYSA-N
XLogP1.68
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(pentylamino)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(pentylamino)propanenitrile?
The IUPAC name of 3-(pentylamino)propanenitrile (CID 2760311) is 3-(pentylamino)propanenitrile.
What is the SMILES notation for 3-(pentylamino)propanenitrile?
The canonical SMILES for 3-(pentylamino)propanenitrile is CCCCCNCCC#N.
What is the InChIKey of 3-(pentylamino)propanenitrile?
The InChIKey is USJGCZUFFGVFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2/c1-2-3-4-7-10-8-5-6-9/h10H,2-5,7-8H2,1H3.
What are the key properties of 3-(pentylamino)propanenitrile?
3-(pentylamino)propanenitrile has a molecular weight of 140.23 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pentylamino)propanenitrile is sourced from PubChem (CID 2760311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).