methyl 2-[4-(2-amino-4-methylphenoxy)phenyl]acetate

• ChemBase ID: 19857
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: c1(c(cc(cc1)C)N)Oc1ccc(CC(=O)OC)cc1
• Canonical SMILES: COC(=O)Cc1ccc(cc1)Oc1ccc(cc1N)C
• InChI: InChI=1S/C16H17NO3/c1-11-3-8-15(14(17)9-11)20-13-6-4-12(5-7-13)10-16(18)19-2/h3-9H,10,17H2,1-2H3
• InChIKey: QFKYXVIUDODGPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-(2-amino-4-methylphenoxy)phenyl]acetate
• IUPAC Traditional name: methyl 2-[4-(2-amino-4-methylphenoxy)phenyl]acetate
• Synonyms: Methyl 2-[4-(2-amino-4-methylphenoxy)phenyl]-acetate

Database IDs

• MDL Number: MFCD08688142
• PubChem SID: 160983164
• PubChem CID: 26189509

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.939508
• LogD (pH = 7.4): 2.9416435
• Log P: 2.941671
• Molar Refractivity: 78.1171 cm^3
• Polarizability: 29.845081 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false