N-(3-amino-2-methylphenyl)-2-(2-methoxyphenoxy)propanamide

• ChemBase ID: 22965
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: C(=O)(Nc1c(c(N)ccc1)C)C(Oc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1OC(C(=O)Nc1cccc(c1C)N)C
• InChI: InChI=1S/C17H20N2O3/c1-11-13(18)7-6-8-14(11)19-17(20)12(2)22-16-10-5-4-9-15(16)21-3/h4-10,12H,18H2,1-3H3,(H,19,20)
• InChIKey: IIANAKLRAAAHRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-2-methylphenyl)-2-(2-methoxyphenoxy)propanamide
• IUPAC Traditional name: N-(3-amino-2-methylphenyl)-2-(2-methoxyphenoxy)propanamide
• Synonyms: N-(3-Amino-2-methylphenyl)-2-(2-methoxyphenoxy)-propanamide

Database IDs

• MDL Number: MFCD09997234
• PubChem SID: 160986272
• PubChem CID: 43825420

CALCULATED PROPERTIES

• Acid pKa: 12.806846
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8168094
• LogD (pH = 7.4): 2.8233624
• Log P: 2.8234482
• Molar Refractivity: 87.5818 cm^3
• Polarizability: 32.74391 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