4-(4-benzylphenoxy)-2-methylaniline

• ChemBase ID: 20554
• Molecular Formular: C20H19NO
• Molecular Mass: 289.37096
• Monoisotopic Mass: 289.14666423
• SMILES: c1(c(ccc(c1)Oc1ccc(Cc2ccccc2)cc1)N)C
• Canonical SMILES: Nc1ccc(cc1C)Oc1ccc(cc1)Cc1ccccc1
• InChI: InChI=1S/C20H19NO/c1-15-13-19(11-12-20(15)21)22-18-9-7-17(8-10-18)14-16-5-3-2-4-6-16/h2-13H,14,21H2,1H3
• InChIKey: YNAGULVLPSIUGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-benzylphenoxy)-2-methylaniline
• IUPAC Traditional name: 4-(4-benzylphenoxy)-2-methylaniline
• Synonyms: 4-(4-Benzylphenoxy)-2-methylaniline

Database IDs

• MDL Number: MFCD08686904
• PubChem SID: 160983861
• PubChem CID: 26190348

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.2291775
• LogD (pH = 7.4): 5.249556
• Log P: 5.2498226
• Molar Refractivity: 91.7776 cm^3
• Polarizability: 34.989567 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false