3-[(1-phenylethyl)amino]propanamide

• ChemBase ID: 24341
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: C(=O)(CCNC(c1ccccc1)C)N
• Canonical SMILES: CC(c1ccccc1)NCCC(=O)N
• InChI: InChI=1S/C11H16N2O/c1-9(13-8-7-11(12)14)10-5-3-2-4-6-10/h2-6,9,13H,7-8H2,1H3,(H2,12,14)
• InChIKey: HZCIUSQVJMZLEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-phenylethyl)amino]propanamide
• IUPAC Traditional name: 3-[(1-phenylethyl)amino]propanamide
• Synonyms: 3-[(1-Phenylethyl)amino]propanamide

Database IDs

• MDL Number: MFCD10687274
• PubChem SID: 160987648
• PubChem CID: 43090006

CALCULATED PROPERTIES

• Acid pKa: 16.707031
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2458377
• LogD (pH = 7.4): -0.898696
• Log P: 0.8562231
• Molar Refractivity: 56.331 cm^3
• Polarizability: 22.272276 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false