2-chloro-N-(2-phenylpropyl)propanamide

• ChemBase ID: 241016
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: C(=O)(NCC(c1ccccc1)C)C(Cl)C
• Canonical SMILES: CC(c1ccccc1)CNC(=O)C(Cl)C
• InChI: InChI=1S/C12H16ClNO/c1-9(8-14-12(15)10(2)13)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,14,15)
• InChIKey: DNKIAYZEDJPQEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-phenylpropyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(2-phenylpropyl)propanamide
• Synonyms: 2-chloro-N-(2-phenylpropyl)propanamide

Database IDs

• MDL Number: MFCD06363484
• PubChem SID: 164296926
• PubChem CID: 4961581

CALCULATED PROPERTIES

• Acid pKa: 13.470074
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.677603
• LogD (pH = 7.4): 2.6776025
• Log P: 2.677603
• Molar Refractivity: 62.4489 cm^3
• Polarizability: 24.402386 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.56

Product Information

• Purity: 95%