2-chloro-N-(2-phenylbutyl)propanamide

• ChemBase ID: 249150
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: C(=O)(NCC(c1ccccc1)CC)C(Cl)C
• Canonical SMILES: CCC(c1ccccc1)CNC(=O)C(Cl)C
• InChI: InChI=1S/C13H18ClNO/c1-3-11(9-15-13(16)10(2)14)12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3,(H,15,16)
• InChIKey: WIKKHIBCQBDBRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655618
• PubChem SID: 164305060
• PubChem CID: 4962187

CALCULATED PROPERTIES

• Acid pKa: 13.545475
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1221716
• LogD (pH = 7.4): 3.1221714
• Log P: 3.1221716
• Molar Refractivity: 67.0499 cm^3
• Polarizability: 26.24284 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.089

Product Information

• Purity: 95%