methyl 4-(4-amino-3-methylphenoxy)benzoate

• ChemBase ID: 20547
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: C(=O)(c1ccc(Oc2cc(c(cc2)N)C)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1ccc(c(c1)C)N
• InChI: InChI=1S/C15H15NO3/c1-10-9-13(7-8-14(10)16)19-12-5-3-11(4-6-12)15(17)18-2/h3-9H,16H2,1-2H3
• InChIKey: GAZAJELKDFGBDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-amino-3-methylphenoxy)benzoate
• IUPAC Traditional name: methyl 4-(4-amino-3-methylphenoxy)benzoate
• Synonyms: Methyl 4-(4-amino-3-methylphenoxy)benzoate

Database IDs

• MDL Number: MFCD08688141
• PubChem SID: 160983854
• PubChem CID: 26190339

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1449485
• LogD (pH = 7.4): 3.161293
• Log P: 3.1615055
• Molar Refractivity: 74.0657 cm^3
• Polarizability: 27.975674 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false