1-(3-methoxyphenyl)-2-[(propan-2-yl)amino]ethan-1-one

• ChemBase ID: 297564
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: CC(C)NCC(=O)c1cccc(c1)OC
• Canonical SMILES: COc1cccc(c1)C(=O)CNC(C)C
• InChI: InChI=1S/C12H17NO2/c1-9(2)13-8-12(14)10-5-4-6-11(7-10)15-3/h4-7,9,13H,8H2,1-3H3
• InChIKey: CMVMLVASOJTAMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)-2-[(propan-2-yl)amino]ethan-1-one
• IUPAC Traditional name: 2-(isopropylamino)-1-(3-methoxyphenyl)ethanone
• Synonyms: 2-Isopropylamino-3'-methoxyacetophenone; 2-异丙基氨基-3'-甲氧基苯乙酮

Database IDs

• CAS Number: 857724-35-7
• MDL Number: MFCD08064238
• PubChem SID: 180683095
• PubChem CID: 24208810

CALCULATED PROPERTIES

• Acid pKa: 17.94249
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.819369
• LogD (pH = 7.4): 0.91493285
• Log P: 1.6550556
• Molar Refractivity: 60.2257 cm^3
• Polarizability: 23.630962 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否