3-(propylamino)butanenitrile

C7H14N2 — CID 60913969

IUPAC3-(propylamino)butanenitrile
SMILESCCCNC(C)CC#N
InChIInChI=1S/C7H14N2/c1-3-6-9-7(2)4-5-8/h7,9H,3-4,6H2,1-2H3
InChIKeyKKNQUCBHBSVFOD-UHFFFAOYSA-N
MW126.20 g/mol
LogP1.29
Rot. Bonds4

About 3-(propylamino)butanenitrile

3-(propylamino)butanenitrile (PubChem CID 60913969) has the molecular formula C7H14N2 and a molecular weight of 126.20 g/mol. Its IUPAC name is 3-(propylamino)butanenitrile.

Molecular Properties

Compound Name3-(propylamino)butanenitrile
PubChem CID60913969
Molecular FormulaC7H14N2
Molecular Weight126.20 g/mol
Exact Mass126.12
IUPAC Name3-(propylamino)butanenitrile
SMILESCCCNC(C)CC#N
InChIInChI=1S/C7H14N2/c1-3-6-9-7(2)4-5-8/h7,9H,3-4,6H2,1-2H3
InChIKeyKKNQUCBHBSVFOD-UHFFFAOYSA-N
XLogP1.29
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(propylamino)butanenitrile 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-(propylamino)butanenitrile?
The IUPAC name of 3-(propylamino)butanenitrile (CID 60913969) is 3-(propylamino)butanenitrile.
What is the SMILES notation for 3-(propylamino)butanenitrile?
The canonical SMILES for 3-(propylamino)butanenitrile is CCCNC(C)CC#N.
What is the InChIKey of 3-(propylamino)butanenitrile?
The InChIKey is KKNQUCBHBSVFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2/c1-3-6-9-7(2)4-5-8/h7,9H,3-4,6H2,1-2H3.
What are the key properties of 3-(propylamino)butanenitrile?
3-(propylamino)butanenitrile has a molecular weight of 126.20 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propylamino)butanenitrile is sourced from PubChem (CID 60913969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).