N-(3-aminophenyl)-2-(2,6-dimethylphenoxy)propanamide

• ChemBase ID: 22684
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: C(=O)(Nc1cc(N)ccc1)C(Oc1c(cccc1C)C)C
• Canonical SMILES: O=C(C(Oc1c(C)cccc1C)C)Nc1cccc(c1)N
• InChI: InChI=1S/C17H20N2O2/c1-11-6-4-7-12(2)16(11)21-13(3)17(20)19-15-9-5-8-14(18)10-15/h4-10,13H,18H2,1-3H3,(H,19,20)
• InChIKey: NCLMKDVQQOZISG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-2-(2,6-dimethylphenoxy)propanamide
• IUPAC Traditional name: N-(3-aminophenyl)-2-(2,6-dimethylphenoxy)propanamide
• Synonyms: N-(3-Aminophenyl)-2-(2,6-dimethylphenoxy)-propanamide

Database IDs

• MDL Number: MFCD09736222
• PubChem SID: 160985991
• PubChem CID: 16789456

CALCULATED PROPERTIES

• Acid pKa: 12.715767
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.485626
• LogD (pH = 7.4): 3.4944255
• Log P: 3.494541
• Molar Refractivity: 86.1598 cm^3
• Polarizability: 31.992434 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false