(2E)-N,N-diethyl-3-phenylprop-2-enamide

• ChemBase ID: 43032
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: C(=O)(/C=C/c1ccccc1)N(CC)CC
• Canonical SMILES: CCN(C(=O)/C=C/c1ccccc1)CC
• InChI: InChI=1S/C13H17NO/c1-3-14(4-2)13(15)11-10-12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3/b11-10+
• InChIKey: GUYVMSJRMMFSQO-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N,N-diethyl-3-phenylprop-2-enamide
• IUPAC Traditional name: (2E)-N,N-diethyl-3-phenylprop-2-enamide
• Synonyms: N,N-Diethyl-3-phenylacrylamide

Database IDs

• CAS Number: 3680-04-4
• MDL Number: MFCD00048528
• PubChem SID: 162047795
• PubChem CID: 817779

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4900491
• LogD (pH = 7.4): 2.4901109
• Log P: 2.4901116
• Molar Refractivity: 64.1727 cm^3
• Polarizability: 24.280989 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%