1-(2-methoxyphenyl)-2-[(propan-2-yl)amino]ethan-1-one

• ChemBase ID: 297562
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: CC(C)NCC(=O)c1ccccc1OC
• Canonical SMILES: COc1ccccc1C(=O)CNC(C)C
• InChI: InChI=1S/C12H17NO2/c1-9(2)13-8-11(14)10-6-4-5-7-12(10)15-3/h4-7,9,13H,8H2,1-3H3
• InChIKey: FGSJNHHRBVOFTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-2-[(propan-2-yl)amino]ethan-1-one
• IUPAC Traditional name: 2-(isopropylamino)-1-(2-methoxyphenyl)ethanone
• Synonyms: 2-Isopropylamino-2'-methoxyacetophenone; 2-(异丙基氨基)-2'-甲氧基苯乙酮

Database IDs

• MDL Number: MFCD08064237
• PubChem SID: 180683093
• PubChem CID: 24208808

CALCULATED PROPERTIES

• Acid pKa: 17.619484
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7364996
• LogD (pH = 7.4): 0.9935476
• Log P: 1.6550556
• Molar Refractivity: 60.2257 cm^3
• Polarizability: 23.632944 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否