N-methyl-4-phenoxyaniline

• ChemBase ID: 265593
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: O(c1ccc(NC)cc1)c1ccccc1
• Canonical SMILES: CNc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C13H13NO/c1-14-11-7-9-13(10-8-11)15-12-5-3-2-4-6-12/h2-10,14H,1H3
• InChIKey: QQSPSNFFTXUJOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-phenoxyaniline
• IUPAC Traditional name: N-methyl-4-phenoxyaniline
• Synonyms: N-methyl-4-phenoxyaniline

Database IDs

• MDL Number: MFCD09743427
• PubChem SID: 164321503
• PubChem CID: 21706442

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7895236
• LogD (pH = 7.4): 2.9439375
• Log P: 2.9463112
• Molar Refractivity: 62.4926 cm^3
• Polarizability: 23.667831 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 3.739

Product Information

• Purity: 95%