3-[4-(propan-2-yl)phenyl]propanamide

• ChemBase ID: 275707
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: C(=O)(N)CCc1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)CCC(=O)N)C
• InChI: InChI=1S/C12H17NO/c1-9(2)11-6-3-10(4-7-11)5-8-12(13)14/h3-4,6-7,9H,5,8H2,1-2H3,(H2,13,14)
• InChIKey: LFLSFZJSZZIQOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(propan-2-yl)phenyl]propanamide
• IUPAC Traditional name: 3-(4-isopropylphenyl)propanamide
• Synonyms: 3-[4-(propan-2-yl)phenyl]propanamide

Database IDs

• MDL Number: MFCD09161505
• PubChem SID: 164331617
• PubChem CID: 54593823

CALCULATED PROPERTIES

• Acid pKa: 16.848677
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4936292
• LogD (pH = 7.4): 2.4936292
• Log P: 2.4936292
• Molar Refractivity: 57.9796 cm^3
• Polarizability: 22.51521 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 2.41

Product Information

• Purity: 95%