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

• ChemBase ID: 248385
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: c1(C(=O)CCC)c(ccc(c1)N)C
• Canonical SMILES: Cc1ccc(cc1C(=O)CCC)N
• InChI: InChI=1S/C11H15NO/c1-3-4-11(13)10-7-9(12)6-5-8(10)2/h5-7H,3-4,12H2,1-2H3
• InChIKey: JDUVLJURYOYJCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164304295
• PubChem CID: 68384385

CALCULATED PROPERTIES

• Acid pKa: 17.461119
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3489826
• LogD (pH = 7.4): 2.3603466
• Log P: 2.3604932
• Molar Refractivity: 55.4303 cm^3
• Polarizability: 20.656355 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.421

Product Information

• Purity: null%