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

• ChemBase ID: 308705
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: c1(cc(c(cc1)C)N)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(c(c1)N)C
• InChI: InChI=1S/C9H11NO/c1-6-3-4-8(7(2)11)5-9(6)10/h3-5H,10H2,1-2H3
• InChIKey: MCQYTLIHRDCHHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17071-24-8
• MDL Number: MFCD07787585

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.212723
• LogD (pH = 7.4): 1.2153552
• Log P: 1.2153888
• Molar Refractivity: 46.2024 cm^3
• Polarizability: 16.967823 Å^3
• Polar Surface Area: 43.09 Å^2