N-(5-amino-2-methylphenyl)-3-phenylpropanamide

• ChemBase ID: 22711
• Molecular Formular: C16H18N2O
• Molecular Mass: 254.32692
• Monoisotopic Mass: 254.14191321
• SMILES: c1(NC(=O)CCc2ccccc2)cc(N)ccc1C
• Canonical SMILES: O=C(Nc1cc(N)ccc1C)CCc1ccccc1
• InChI: InChI=1S/C16H18N2O/c1-12-7-9-14(17)11-15(12)18-16(19)10-8-13-5-3-2-4-6-13/h2-7,9,11H,8,10,17H2,1H3,(H,18,19)
• InChIKey: GPMVWKJTSHUKCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methylphenyl)-3-phenylpropanamide
• IUPAC Traditional name: N-(5-amino-2-methylphenyl)-3-phenylpropanamide
• Synonyms: N-(5-Amino-2-methylphenyl)-3-phenylpropanamide

Database IDs

• MDL Number: MFCD09732247
• PubChem SID: 160986018
• PubChem CID: 16785504

CALCULATED PROPERTIES

• Acid pKa: 14.224635
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1416974
• LogD (pH = 7.4): 3.173933
• Log P: 3.17436
• Molar Refractivity: 79.9855 cm^3
• Polarizability: 29.564505 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false