3-methyl-4-(4-phenylphenoxy)aniline

• ChemBase ID: 20387
• Molecular Formular: C19H17NO
• Molecular Mass: 275.34438
• Monoisotopic Mass: 275.13101417
• SMILES: c1(c(cc(N)cc1)C)Oc1ccc(c2ccccc2)cc1
• Canonical SMILES: Nc1ccc(c(c1)C)Oc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C19H17NO/c1-14-13-17(20)9-12-19(14)21-18-10-7-16(8-11-18)15-5-3-2-4-6-15/h2-13H,20H2,1H3
• InChIKey: AOXVIBSAOYKDGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(4-phenylphenoxy)aniline
• IUPAC Traditional name: 3-methyl-4-(4-phenylphenoxy)aniline
• Synonyms: 4-([1,1'-Biphenyl]-4-yloxy)-3-methylphenylamine

Database IDs

• MDL Number: MFCD08686947
• PubChem SID: 160983694
• PubChem CID: 26190083

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.748416
• LogD (pH = 7.4): 4.8044896
• Log P: 4.805254
• Molar Refractivity: 87.1766 cm^3
• Polarizability: 34.652634 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false