3-benzyl-4-cyanobutanamide;ethane

C14H20N2O — CID 91312896

IUPAC3-benzyl-4-cyanobutanamide;ethane
SMILESCC.N#CCC(CC(N)=O)Cc1ccccc1
InChIInChI=1S/C12H14N2O.C2H6/c13-7-6-11(9-12(14)15)8-10-4-2-1-3-5-10;1-2/h1-5,11H,6,8-9H2,(H2,14,15);1-2H3
InChIKeyWMNJBJSCRKVUTA-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.66
Rot. Bonds5

About 3-benzyl-4-cyanobutanamide;ethane

3-benzyl-4-cyanobutanamide;ethane (PubChem CID 91312896) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-benzyl-4-cyanobutanamide;ethane.

Molecular Properties

Compound Name3-benzyl-4-cyanobutanamide;ethane
PubChem CID91312896
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name3-benzyl-4-cyanobutanamide;ethane
SMILESCC.N#CCC(CC(N)=O)Cc1ccccc1
InChIInChI=1S/C12H14N2O.C2H6/c13-7-6-11(9-12(14)15)8-10-4-2-1-3-5-10;1-2/h1-5,11H,6,8-9H2,(H2,14,15);1-2H3
InChIKeyWMNJBJSCRKVUTA-UHFFFAOYSA-N
XLogP2.66
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-benzyl-4-hydroxybutanenitrile
CID 11126787
(3S)-3-amino-2-benzyl-4-cyanobutanoic acid
CID 70061717
(3R,4S)-4-amino-3-hydroxy-5-phenylpentanenitrile
CID 70364729
2-bromo-3-phenylpropanamide
CID 22238787
(2S)-2-bromo-3-phenylpropanamide
CID 71482600
(3R)-2,3-dimethyl-4-phenylbutanamide
CID 140571501
3-benzylpentanoic acid
CID 57185920
benzyl (3S)-3-amino-4-cyanobutanoate
CID 57089489
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
2-methyl-3-phenylpropanoyl cyanide
CID 130030635
2-benzyl-3-oxobutanenitrile;hydrate
CID 22323303

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-cyanobutanamide;ethane?
The IUPAC name of 3-benzyl-4-cyanobutanamide;ethane (CID 91312896) is 3-benzyl-4-cyanobutanamide;ethane.
What is the SMILES notation for 3-benzyl-4-cyanobutanamide;ethane?
The canonical SMILES for 3-benzyl-4-cyanobutanamide;ethane is CC.N#CCC(CC(N)=O)Cc1ccccc1.
What is the InChIKey of 3-benzyl-4-cyanobutanamide;ethane?
The InChIKey is WMNJBJSCRKVUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O.C2H6/c13-7-6-11(9-12(14)15)8-10-4-2-1-3-5-10;1-2/h1-5,11H,6,8-9H2,(H2,14,15);1-2H3.
What are the key properties of 3-benzyl-4-cyanobutanamide;ethane?
3-benzyl-4-cyanobutanamide;ethane has a molecular weight of 232.33 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-cyanobutanamide;ethane is sourced from PubChem (CID 91312896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).