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

• ChemBase ID: 308190
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: C(=O)(Nc1ccc(cc1)CC)CCN
• Canonical SMILES: NCCC(=O)Nc1ccc(cc1)CC
• InChI: InChI=1S/C11H16N2O/c1-2-9-3-5-10(6-4-9)13-11(14)7-8-12/h3-6H,2,7-8,12H2,1H3,(H,13,14)
• InChIKey: PJZOFSBGQCPJQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 938515-57-2
• MDL Number: MFCD09726177

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.452196
• LogD (pH = 7.4): -0.22936419
• Log P: 1.4818292
• Molar Refractivity: 58.6223 cm^3
• Polarizability: 22.183895 Å^3
• Polar Surface Area: 55.12 Å^2