N-methyl-3-phenoxyaniline

• ChemBase ID: 811079
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: N(c1cc(ccc1)Oc1ccccc1)C
• Canonical SMILES: CNc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C13H13NO/c1-14-11-6-5-9-13(10-11)15-12-7-3-2-4-8-12/h2-10,14H,1H3
• InChIKey: FKZGXKPPJDVPEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-phenoxyaniline
• IUPAC Traditional name: N-methyl-3-phenoxyaniline
• Synonyms: METHYL-(3-PHENOXY-PHENYL)-AMINE

Database IDs

• CAS Number: 13024-17-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9275558
• LogD (pH = 7.4): 2.94607
• Log P: 2.9463112
• Molar Refractivity: 62.4926 cm^3
• Polarizability: 23.668959 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%