N-[2-(benzyloxy)-1-cyanoethyl](5,5,5-2H3)pentanamide

• ChemBase ID: 161498
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: C(CCC(=O)NC(COCc1ccccc1)C#N)C
• Canonical SMILES: CCCCC(=O)NC(C#N)COCc1ccccc1
• InChI: InChI=1S/C15H20N2O2/c1-2-3-9-15(18)17-14(10-16)12-19-11-13-7-5-4-6-8-13/h4-8,14H,2-3,9,11-12H2,1H3,(H,17,18)
• InChIKey: XJSSSDFJRLJGKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(benzyloxy)-1-cyanoethyl](5,5,5-^2H₃)pentanamide
• IUPAC Traditional name: N-[2-(benzyloxy)-1-cyanoethyl](5,5,5-^2H₃)pentanamide
• Synonyms: N-[1-Cyano-2-(phenylmethoxy)ethyl]pentanamide-d3; 3-Benzyloxy-α-(N-butyryl-d3)-aminopropionitrile

Database IDs

• PubChem SID: 162255633
• PubChem CID: 46780721

CALCULATED PROPERTIES

• Acid pKa: 8.362307
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.207919
• LogD (pH = 7.4): 2.1688576
• Log P: 2.208447
• Molar Refractivity: 73.6568 cm^3
• Polarizability: 28.639301 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Methanol
• Apperance: Yellow Thick Oil