1-(3-aminophenyl)-4-methylpentan-3-one

• ChemBase ID: 286417
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: C(=O)(CCc1cc(N)ccc1)C(C)C
• Canonical SMILES: O=C(C(C)C)CCc1cccc(c1)N
• InChI: InChI=1S/C12H17NO/c1-9(2)12(14)7-6-10-4-3-5-11(13)8-10/h3-5,8-9H,6-7,13H2,1-2H3
• InChIKey: RZZMZINUYLJDDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminophenyl)-4-methylpentan-3-one
• IUPAC Traditional name: 1-(3-aminophenyl)-4-methylpentan-3-one
• Synonyms: 1-(3-aminophenyl)-4-methylpentan-3-one

Database IDs

• MDL Number: MFCD22196694
• PubChem SID: 180671948
• PubChem CID: 72109105

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7664416
• LogD (pH = 7.4): 2.799348
• Log P: 2.7997844
• Molar Refractivity: 59.4195 cm^3
• Polarizability: 22.600779 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.72

Product Information

• Purity: 95%