2-chloro-N-(2-phenylethyl)propanamide

• ChemBase ID: 251707
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: C(=O)(NCCc1ccccc1)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)NCCc1ccccc1
• InChI: InChI=1S/C11H14ClNO/c1-9(12)11(14)13-8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14)
• InChIKey: YMKVLIVAWASLAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13156-97-3
• MDL Number: MFCD01696002
• PubChem SID: 164307617
• PubChem CID: 202720

CALCULATED PROPERTIES

• Acid pKa: 13.399065
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3126302
• LogD (pH = 7.4): 2.3126297
• Log P: 2.3126302
• Molar Refractivity: 57.9773 cm^3
• Polarizability: 22.563265 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.161

Product Information

• Purity: 95%