1-(ethylamino)-1-phenylpropan-2-one

• ChemBase ID: 127892
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: CCNC(C(=O)C)c1ccccc1
• Canonical SMILES: CCNC(c1ccccc1)C(=O)C
• InChI: InChI=1S/C11H15NO/c1-3-12-11(9(2)13)10-7-5-4-6-8-10/h4-8,11-12H,3H2,1-2H3
• InChIKey: GHVCNLDRNVGRJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethylamino)-1-phenylpropan-2-one
• IUPAC Traditional name: isoethcathinone
• Synonyms: Isoethcathinone

Database IDs

• PubChem SID: 162222209
• PubChem CID: 12403217
• Wikipedia Title: Isoethcathinone

CALCULATED PROPERTIES

• Acid pKa: 17.419178
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5657494
• LogD (pH = 7.4): 1.1685427
• Log P: 1.9079677
• Molar Refractivity: 53.4356 cm^3
• Polarizability: 21.148998 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true