3-cyano-N-propylbutanamide

C8H14N2O — CID 82111211

IUPAC3-cyano-N-propylbutanamide
SMILESCCCNC(=O)CC(C)C#N
InChIInChI=1S/C8H14N2O/c1-3-4-10-8(11)5-7(2)6-9/h7H,3-5H2,1-2H3,(H,10,11)
InChIKeyYLWBHPCFZIRWJR-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.06
Rot. Bonds4

About 3-cyano-N-propylbutanamide

3-cyano-N-propylbutanamide (PubChem CID 82111211) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-cyano-N-propylbutanamide.

Molecular Properties

Compound Name3-cyano-N-propylbutanamide
PubChem CID82111211
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name3-cyano-N-propylbutanamide
SMILESCCCNC(=O)CC(C)C#N
InChIInChI=1S/C8H14N2O/c1-3-4-10-8(11)5-7(2)6-9/h7H,3-5H2,1-2H3,(H,10,11)
InChIKeyYLWBHPCFZIRWJR-UHFFFAOYSA-N
XLogP1.06
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-propylbutanamide?
The IUPAC name of 3-cyano-N-propylbutanamide (CID 82111211) is 3-cyano-N-propylbutanamide.
What is the SMILES notation for 3-cyano-N-propylbutanamide?
The canonical SMILES for 3-cyano-N-propylbutanamide is CCCNC(=O)CC(C)C#N.
What is the InChIKey of 3-cyano-N-propylbutanamide?
The InChIKey is YLWBHPCFZIRWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O/c1-3-4-10-8(11)5-7(2)6-9/h7H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 3-cyano-N-propylbutanamide?
3-cyano-N-propylbutanamide has a molecular weight of 154.21 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-propylbutanamide is sourced from PubChem (CID 82111211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).