4-[3-(benzyloxy)phenyl]aniline

• ChemBase ID: 91561
• Molecular Formular: C19H17NO
• Molecular Mass: 275.34438
• Monoisotopic Mass: 275.13101417
• SMILES: O(c1cccc(c1)c1ccc(cc1)N)Cc1ccccc1
• Canonical SMILES: Nc1ccc(cc1)c1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C19H17NO/c20-18-11-9-16(10-12-18)17-7-4-8-19(13-17)21-14-15-5-2-1-3-6-15/h1-13H,14,20H2
• InChIKey: OTGQGTOLKQJLCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(benzyloxy)phenyl]aniline
• IUPAC Traditional name: 4-[3-(benzyloxy)phenyl]aniline
• Synonyms: 3'-Benzyloxy[1,1-biphenyl]-4-amine; 3'-(Benzyloxy)-[1,1'-biphenyl]-4-amine

Database IDs

• CAS Number: 400749-48-6
• MDL Number: MFCD04039052
• PubChem SID: 162078260
• PubChem CID: 4140939

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.343694
• LogD (pH = 7.4): 4.3581595
• Log P: 4.358347
• Molar Refractivity: 86.9704 cm^3
• Polarizability: 34.66729 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%