2-tert-butyl-N-(2-cyanoethyl)-3,3-dimethylbutanamide

C13H24N2O — CID 21058242

IUPAC2-tert-butyl-N-(2-cyanoethyl)-3,3-dimethylbutanamide
SMILESCC(C)(C)C(C(=O)NCCC#N)C(C)(C)C
InChIInChI=1S/C13H24N2O/c1-12(2,3)10(13(4,5)6)11(16)15-9-7-8-14/h10H,7,9H2,1-6H3,(H,15,16)
InChIKeyPNDPDUKHFSKBFR-UHFFFAOYSA-N
MW224.35 g/mol
LogP2.72
Rot. Bonds3

About 2-tert-butyl-N-(2-cyanoethyl)-3,3-dimethylbutanamide

2-tert-butyl-N-(2-cyanoethyl)-3,3-dimethylbutanamide (PubChem CID 21058242) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is 2-tert-butyl-N-(2-cyanoethyl)-3,3-dimethylbutanamide.

Molecular Properties

Compound Name2-tert-butyl-N-(2-cyanoethyl)-3,3-dimethylbutanamide
PubChem CID21058242
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name2-tert-butyl-N-(2-cyanoethyl)-3,3-dimethylbutanamide
SMILESCC(C)(C)C(C(=O)NCCC#N)C(C)(C)C
InChIInChI=1S/C13H24N2O/c1-12(2,3)10(13(4,5)6)11(16)15-9-7-8-14/h10H,7,9H2,1-6H3,(H,15,16)
InChIKeyPNDPDUKHFSKBFR-UHFFFAOYSA-N
XLogP2.72
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-tert-butyl-N-(2-cyanoethyl)-3,3-dimethylbutanamide?
The IUPAC name of 2-tert-butyl-N-(2-cyanoethyl)-3,3-dimethylbutanamide (CID 21058242) is 2-tert-butyl-N-(2-cyanoethyl)-3,3-dimethylbutanamide.
What is the SMILES notation for 2-tert-butyl-N-(2-cyanoethyl)-3,3-dimethylbutanamide?
The canonical SMILES for 2-tert-butyl-N-(2-cyanoethyl)-3,3-dimethylbutanamide is CC(C)(C)C(C(=O)NCCC#N)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-N-(2-cyanoethyl)-3,3-dimethylbutanamide?
The InChIKey is PNDPDUKHFSKBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-12(2,3)10(13(4,5)6)11(16)15-9-7-8-14/h10H,7,9H2,1-6H3,(H,15,16).
What are the key properties of 2-tert-butyl-N-(2-cyanoethyl)-3,3-dimethylbutanamide?
2-tert-butyl-N-(2-cyanoethyl)-3,3-dimethylbutanamide has a molecular weight of 224.35 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-(2-cyanoethyl)-3,3-dimethylbutanamide is sourced from PubChem (CID 21058242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).