4-(4-benzylphenoxy)-3-methylaniline

• ChemBase ID: 20395
• Molecular Formular: C20H19NO
• Molecular Mass: 289.37096
• Monoisotopic Mass: 289.14666423
• SMILES: c1(c(cc(N)cc1)C)Oc1ccc(Cc2ccccc2)cc1
• Canonical SMILES: Nc1ccc(c(c1)C)Oc1ccc(cc1)Cc1ccccc1
• InChI: InChI=1S/C20H19NO/c1-15-13-18(21)9-12-20(15)22-19-10-7-17(8-11-19)14-16-5-3-2-4-6-16/h2-13H,14,21H2,1H3
• InChIKey: SKPLTVSCVLNJGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-benzylphenoxy)-3-methylaniline
• IUPAC Traditional name: 4-(4-benzylphenoxy)-3-methylaniline
• Synonyms: 4-(4-Benzylphenoxy)-3-methylaniline

Database IDs

• MDL Number: MFCD08686905
• PubChem SID: 160983702
• PubChem CID: 26190099

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.2018304
• LogD (pH = 7.4): 5.2491837
• Log P: 5.2498226
• Molar Refractivity: 91.7776 cm^3
• Polarizability: 34.99049 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