1-(3-amino-4-methoxyphenyl)ethan-1-one

• ChemBase ID: 308605
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: c1(cc(c(cc1)OC)N)C(=O)C
• Canonical SMILES: COc1ccc(cc1N)C(=O)C
• InChI: InChI=1S/C9H11NO2/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-5H,10H2,1-2H3
• InChIKey: LRUQWUYHWFRXPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-amino-4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-amino-4-methoxyphenyl)ethanone
• Synonyms: 1-(3-amino-4-methoxyphenyl)ethanone

Database IDs

• CAS Number: 6318-64-5
• MDL Number: MFCD00026222

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.54130626
• LogD (pH = 7.4): 0.54425836
• Log P: 0.5442961
• Molar Refractivity: 47.6244 cm^3
• Polarizability: 17.721817 Å^3
• Polar Surface Area: 52.32 Å^2