3-[3-(benzyloxy)phenyl]aniline

• ChemBase ID: 91556
• Molecular Formular: C19H17NO
• Molecular Mass: 275.34438
• Monoisotopic Mass: 275.13101417
• SMILES: Nc1cc(ccc1)c1cccc(c1)OCc1ccccc1
• Canonical SMILES: Nc1cccc(c1)c1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C19H17NO/c20-18-10-4-8-16(12-18)17-9-5-11-19(13-17)21-14-15-6-2-1-3-7-15/h1-13H,14,20H2
• InChIKey: CUUHPDMVOGZNOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 400744-17-4
• MDL Number: MFCD04039049
• PubChem SID: 162078255
• PubChem CID: 4335558

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.341694
• LogD (pH = 7.4): 4.3581333
• Log P: 4.358347
• Molar Refractivity: 86.9704 cm^3
• Polarizability: 34.671356 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+%