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

• ChemBase ID: 22814
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: c1(NC(=O)CCc2ccccc2)cc(N)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)CCc1ccccc1)N
• InChI: InChI=1S/C16H18N2O2/c1-20-15-9-8-13(17)11-14(15)18-16(19)10-7-12-5-3-2-4-6-12/h2-6,8-9,11H,7,10,17H2,1H3,(H,18,19)
• InChIKey: KHZUKWYWVLHPIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09727986
• PubChem SID: 160986121
• PubChem CID: 16781288

CALCULATED PROPERTIES

• Acid pKa: 12.40674
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4395366
• LogD (pH = 7.4): 2.5023992
• Log P: 2.5032675
• Molar Refractivity: 81.4075 cm^3
• Polarizability: 30.30226 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false