N-(4-ethylphenyl)-3-(methylamino)propanamide

• ChemBase ID: 72233
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: C(=O)(Nc1ccc(cc1)CC)CCNC
• Canonical SMILES: CNCCC(=O)Nc1ccc(cc1)CC
• InChI: InChI=1S/C12H18N2O/c1-3-10-4-6-11(7-5-10)14-12(15)8-9-13-2/h4-7,13H,3,8-9H2,1-2H3,(H,14,15)
• InChIKey: GVRSZHULEWPTLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethylphenyl)-3-(methylamino)propanamide
• IUPAC Traditional name: N-(4-ethylphenyl)-3-(methylamino)propanamide
• Synonyms: N~1~-(4-ethylphenyl)-N~3~-methyl-beta-alaninamide

Database IDs

• PubChem SID: 162104063
• PubChem CID: 60182240

CALCULATED PROPERTIES

• Acid pKa: 14.470038
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2747103
• LogD (pH = 7.4): -0.27722567
• Log P: 1.9144095
• Molar Refractivity: 63.3969 cm^3
• Polarizability: 24.028353 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT