3-methoxy-4-phenylaniline

• ChemBase ID: 294294
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: Nc1ccc(c2ccccc2)c(OC)c1
• Canonical SMILES: COc1cc(N)ccc1c1ccccc1
• InChI: InChI=1S/C13H13NO/c1-15-13-9-11(14)7-8-12(13)10-5-3-2-4-6-10/h2-9H,14H2,1H3
• InChIKey: HARIVKURFQYWBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-phenylaniline
• IUPAC Traditional name: 3-methoxy-4-phenylaniline
• Synonyms: 2-Methoxy-[1,1'-biphenyl]-4-amine

Database IDs

• CAS Number: 56970-24-2
• MDL Number: MFCD00198198
• PubChem SID: 180679825
• PubChem CID: 521773

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6209178
• LogD (pH = 7.4): 2.6337085
• Log P: 2.633874
• Molar Refractivity: 62.3578 cm^3
• Polarizability: 25.027672 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%