2-(ethylamino)-1-phenylbutan-1-one

• ChemBase ID: 128508
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: CCNC(CC)C(=O)c1ccccc1
• Canonical SMILES: CCC(C(=O)c1ccccc1)NCC
• InChI: InChI=1S/C12H17NO/c1-3-11(13-4-2)12(14)10-8-6-5-7-9-10/h5-9,11,13H,3-4H2,1-2H3
• InChIKey: HEPVRDHGUWFXJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-1-phenylbutan-1-one
• IUPAC Traditional name: 2-(ethylamino)-1-phenylbutan-1-one
• Synonyms: NEB; N-Ethylbuphedrone

Database IDs

• CAS Number: 1354631-28-9
• PubChem SID: 162222815
• PubChem CID: 20326296
• Wikipedia Title: N-Ethylbuphedrone

CALCULATED PROPERTIES

• Acid pKa: 19.118486
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.14931189
• LogD (pH = 7.4): 1.5734118
• Log P: 2.4874384
• Molar Refractivity: 58.3616 cm^3
• Polarizability: 22.977152 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true