3-[4-(benzyloxy)phenyl]aniline

• ChemBase ID: 91557
• Molecular Formular: C19H17NO
• Molecular Mass: 275.34438
• Monoisotopic Mass: 275.13101417
• SMILES: Nc1cc(ccc1)c1ccc(cc1)OCc1ccccc1
• Canonical SMILES: Nc1cccc(c1)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C19H17NO/c20-18-8-4-7-17(13-18)16-9-11-19(12-10-16)21-14-15-5-2-1-3-6-15/h1-13H,14,20H2
• InChIKey: GIXZFAHSEBOTTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 400744-34-5
• MDL Number: MFCD04039050
• PubChem SID: 162078256
• PubChem CID: 3353642

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3395605
• LogD (pH = 7.4): 4.358105
• Log P: 4.358347
• Molar Refractivity: 86.9704 cm^3
• Polarizability: 34.66843 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+%