1-(2-aminophenyl)-2-methylpropan-1-one

• ChemBase ID: 244044
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: c1(C(=O)C(C)C)c(N)cccc1
• Canonical SMILES: CC(C(=O)c1ccccc1N)C
• InChI: InChI=1S/C10H13NO/c1-7(2)10(12)8-5-3-4-6-9(8)11/h3-7H,11H2,1-2H3
• InChIKey: ZBORFQJDYSRFBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminophenyl)-2-methylpropan-1-one
• IUPAC Traditional name: 1-(2-aminophenyl)-2-methylpropan-1-one
• Synonyms: 1-(2-aminophenyl)-2-methylpropan-1-one

Database IDs

• MDL Number: MFCD20426719
• PubChem SID: 164299954
• PubChem CID: 12297607

CALCULATED PROPERTIES

• Acid pKa: 17.369688
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5949533
• LogD (pH = 7.4): 2.5954828
• Log P: 2.5954895
• Molar Refractivity: 50.3626 cm^3
• Polarizability: 18.891241 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.362

Product Information

• Purity: 95%