2-(ethylamino)-N-(4-methylphenyl)propanamide

• ChemBase ID: 233117
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: C(=O)(Nc1ccc(cc1)C)C(NCC)C
• Canonical SMILES: CCNC(C(=O)Nc1ccc(cc1)C)C
• InChI: InChI=1S/C12H18N2O/c1-4-13-10(3)12(15)14-11-7-5-9(2)6-8-11/h5-8,10,13H,4H2,1-3H3,(H,14,15)
• InChIKey: NWIGWRRGIBDVBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04629595
• PubChem SID: 164289027
• PubChem CID: 3808367

CALCULATED PROPERTIES

• Acid pKa: 13.673236
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7469802
• LogD (pH = 7.4): 0.8675033
• Log P: 2.1584003
• Molar Refractivity: 63.339 cm^3
• Polarizability: 24.029045 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.928

Product Information

• Purity: 95%