1-(4-aminophenyl)propan-1-one

• ChemBase ID: 109949
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: CCC(=O)c1ccc(N)cc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)N
• InChI: InChI=1S/C9H11NO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3
• InChIKey: FSWXOANXOQPCFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenyl)propan-1-one
• IUPAC Traditional name: 1-(4-aminophenyl)propan-1-one
• Synonyms: p-AMINOPROPIOPHENONE

Database IDs

• CAS Number: 70-69-9
• PubChem SID: 162095535
• PubChem CID: 6270

CALCULATED PROPERTIES

• Acid pKa: 17.182476
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4010456
• LogD (pH = 7.4): 1.4024849
• Log P: 1.4025033
• Molar Refractivity: 45.7881 cm^3
• Polarizability: 17.045183 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true