1-(5-amino-2-methylphenyl)propan-1-one

• ChemBase ID: 248383
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: c1(C(=O)CC)c(ccc(c1)N)C
• Canonical SMILES: Cc1ccc(cc1C(=O)CC)N
• InChI: InChI=1S/C10H13NO/c1-3-10(12)9-6-8(11)5-4-7(9)2/h4-6H,3,11H2,1-2H3
• InChIKey: ATNCAISNDWPTPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-amino-2-methylphenyl)propan-1-one
• IUPAC Traditional name: 1-(5-amino-2-methylphenyl)propan-1-one
• Synonyms: 1-(5-amino-2-methylphenyl)propan-1-one

Database IDs

• PubChem SID: 164304293
• PubChem CID: 20645121

CALCULATED PROPERTIES

• Acid pKa: 16.810844
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9049373
• LogD (pH = 7.4): 1.9157845
• Log P: 1.9159247
• Molar Refractivity: 50.8293 cm^3
• Polarizability: 18.81174 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.892

Product Information

• Purity: null%