N-{[4-(butan-2-yloxy)phenyl]methyl}-4-phenoxyaniline

• ChemBase ID: 28870
• Molecular Formular: C23H25NO2
• Molecular Mass: 347.4501
• Monoisotopic Mass: 347.18852905
• SMILES: N(c1ccc(Oc2ccccc2)cc1)Cc1ccc(OC(CC)C)cc1
• Canonical SMILES: CCC(Oc1ccc(cc1)CNc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C23H25NO2/c1-3-18(2)25-22-13-9-19(10-14-22)17-24-20-11-15-23(16-12-20)26-21-7-5-4-6-8-21/h4-16,18,24H,3,17H2,1-2H3
• InChIKey: UXUVXDOIZIAHJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(butan-2-yloxy)phenyl]methyl}-4-phenoxyaniline
• IUPAC Traditional name: 4-phenoxy-N-{[4-(sec-butoxy)phenyl]methyl}aniline
• Synonyms: N-[4-(sec-Butoxy)benzyl]-4-phenoxyaniline

Database IDs

• MDL Number: MFCD10687560
• PubChem SID: 160992177
• PubChem CID: 46736155

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.777567
• LogD (pH = 7.4): 5.808608
• Log P: 5.809018
• Molar Refractivity: 107.2598 cm^3
• Polarizability: 41.319798 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false