2-chloro-N-[2-(propan-2-yl)phenyl]propanamide

• ChemBase ID: 251710
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: N(C(=O)C(Cl)C)c1c(C(C)C)cccc1
• Canonical SMILES: CC(C(=O)Nc1ccccc1C(C)C)Cl
• InChI: InChI=1S/C12H16ClNO/c1-8(2)10-6-4-5-7-11(10)14-12(15)9(3)13/h4-9H,1-3H3,(H,14,15)
• InChIKey: HXYOWXKMMPIHRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802008
• PubChem SID: 164307620
• PubChem CID: 42920718

CALCULATED PROPERTIES

• Acid pKa: 13.367973
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5620735
• LogD (pH = 7.4): 3.562073
• Log P: 3.5620735
• Molar Refractivity: 64.3589 cm^3
• Polarizability: 24.314342 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.83

Product Information

• Purity: 95%