N-(4-butoxyphenyl)-2-chloropropanamide

• ChemBase ID: 72095
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: C(=O)(Nc1ccc(cc1)OCCCC)C(Cl)C
• Canonical SMILES: CCCCOc1ccc(cc1)NC(=O)C(Cl)C
• InChI: InChI=1S/C13H18ClNO2/c1-3-4-9-17-12-7-5-11(6-8-12)15-13(16)10(2)14/h5-8,10H,3-4,9H2,1-2H3,(H,15,16)
• InChIKey: YLVYZFLOYDRNFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-butoxyphenyl)-2-chloropropanamide
• IUPAC Traditional name: N-(4-butoxyphenyl)-2-chloropropanamide
• Synonyms: N-(4-Butoxyphenyl)-2-chloropropanamide

Database IDs

• PubChem SID: 162103978
• PubChem CID: 71299944

CALCULATED PROPERTIES

• Acid pKa: 13.817043
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4832919
• LogD (pH = 7.4): 3.4832919
• Log P: 3.483292
• Molar Refractivity: 70.5049 cm^3
• Polarizability: 26.919613 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT