1-(4-hydroxyphenyl)-2-(methylamino)ethan-1-one

• ChemBase ID: 312504
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(=O)(c1ccc(cc1)O)CNC
• Canonical SMILES: CNCC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C9H11NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,10-11H,6H2,1H3
• InChIKey: MTQOKMDKQJVMSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxyphenyl)-2-(methylamino)ethan-1-one
• IUPAC Traditional name: 1-(4-hydroxyphenyl)-2-(methylamino)ethanone
• Synonyms: 1-(4-hydroxyphenyl)-2-(methylamino)ethanone

Database IDs

• CAS Number: 21213-89-8
• MDL Number: MFCD01673131

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5727847
• LogD (pH = 7.4): -0.035788808
• Log P: 0.04248836
• Molar Refractivity: 46.576 cm^3
• Polarizability: 18.03128 Å^3
• Polar Surface Area: 49.33 Å^2