N-(5-amino-2-methylphenyl)-2-(4-methoxyphenoxy)propanamide

• ChemBase ID: 22754
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: C(=O)(Nc1cc(N)ccc1C)C(Oc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)OC(C(=O)Nc1cc(N)ccc1C)C
• InChI: InChI=1S/C17H20N2O3/c1-11-4-5-13(18)10-16(11)19-17(20)12(2)22-15-8-6-14(21-3)7-9-15/h4-10,12H,18H2,1-3H3,(H,19,20)
• InChIKey: SDEQJMFJVJXYBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methylphenyl)-2-(4-methoxyphenoxy)propanamide
• IUPAC Traditional name: N-(5-amino-2-methylphenyl)-2-(4-methoxyphenoxy)propanamide
• Synonyms: N-(5-Amino-2-methylphenyl)-2-(4-methoxyphenoxy)-propanamide

Database IDs

• MDL Number: MFCD09997125
• PubChem SID: 160986061
• PubChem CID: 43825422

CALCULATED PROPERTIES

• Acid pKa: 12.7783375
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.799095
• LogD (pH = 7.4): 2.823131
• Log P: 2.8234482
• Molar Refractivity: 87.5818 cm^3
• Polarizability: 32.74062 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false