3-[(2-phenylethyl)amino]propanamide

• ChemBase ID: 54773
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: C(=O)(CCNCCc1ccccc1)N
• Canonical SMILES: NC(=O)CCNCCc1ccccc1
• InChI: InChI=1S/C11H16N2O/c12-11(14)7-9-13-8-6-10-4-2-1-3-5-10/h1-5,13H,6-9H2,(H2,12,14)
• InChIKey: MGFDDFHJSUZRFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-phenylethyl)amino]propanamide
• IUPAC Traditional name: 3-[(2-phenylethyl)amino]propanamide
• Synonyms: N3-(2-Phenylethyl)-b-alaninamide; N~3~-(2-phenylethyl)-beta-alaninamide

Database IDs

• CAS Number: 4091-84-3
• MDL Number: MFCD00769479
• PubChem SID: 162059536
• PubChem CID: 2063592

CALCULATED PROPERTIES

• Acid pKa: 16.708662
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4416842
• LogD (pH = 7.4): -1.3314639
• Log P: 0.7283093
• Molar Refractivity: 56.6672 cm^3
• Polarizability: 22.197079 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false