N-(2-hydroxyethyl)-3-(4-methylphenyl)propanamide

• ChemBase ID: 268682
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: C(=O)(NCCO)CCc1ccc(cc1)C
• Canonical SMILES: OCCNC(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C12H17NO2/c1-10-2-4-11(5-3-10)6-7-12(15)13-8-9-14/h2-5,14H,6-9H2,1H3,(H,13,15)
• InChIKey: AWMWBUBNLBTXON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-3-(4-methylphenyl)propanamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-3-(4-methylphenyl)propanamide
• Synonyms: N-(2-hydroxyethyl)-3-(4-methylphenyl)propanamide

Database IDs

• MDL Number: MFCD12179595
• PubChem SID: 164324592
• PubChem CID: 43394076

CALCULATED PROPERTIES

• Acid pKa: 15.44089
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2956154
• LogD (pH = 7.4): 1.2956156
• Log P: 1.2956156
• Molar Refractivity: 60.019 cm^3
• Polarizability: 23.12472 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.191

Product Information

• Purity: 95%