1-(3-aminophenyl)propan-1-one

• ChemBase ID: 83757
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: O=C(c1cc(ccc1)N)CC
• Canonical SMILES: CCC(=O)c1cccc(c1)N
• InChI: InChI=1S/C9H11NO/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3
• InChIKey: CGXJUBDTCAAXAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminophenyl)propan-1-one
• IUPAC Traditional name: 1-(3-aminophenyl)propan-1-one
• Synonyms: 1-(3-aminophenyl)propan-1-one

Database IDs

• MDL Number: MFCD00831416
• PubChem SID: 162070874
• PubChem CID: 2780884

CALCULATED PROPERTIES

• Acid pKa: 16.731016
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3990011
• LogD (pH = 7.4): 1.4024589
• Log P: 1.4025033
• Molar Refractivity: 45.7881 cm^3
• Polarizability: 17.046026 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.393

Product Information

• Purity: 95%