2-chloro-N-(2-phenylpropyl)acetamide

• ChemBase ID: 240360
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: C(=O)(NCC(c1ccccc1)C)CCl
• Canonical SMILES: ClCC(=O)NCC(c1ccccc1)C
• InChI: InChI=1S/C11H14ClNO/c1-9(8-13-11(14)7-12)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14)
• InChIKey: YFGRDOKFQFVYKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 141463-70-9
• MDL Number: MFCD06359951
• PubChem SID: 164296270
• PubChem CID: 4868397

CALCULATED PROPERTIES

• Acid pKa: 13.440233
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1088388
• LogD (pH = 7.4): 2.1088383
• Log P: 2.1088388
• Molar Refractivity: 57.955 cm^3
• Polarizability: 22.561869 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.031

Product Information

• Purity: 95%