3-(benzyloxy)-N-methylaniline

• ChemBase ID: 28833
• Molecular Formular: C14H15NO
• Molecular Mass: 213.275
• Monoisotopic Mass: 213.11536411
• SMILES: c1c(OCc2ccccc2)cccc1NC
• Canonical SMILES: CNc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C14H15NO/c1-15-13-8-5-9-14(10-13)16-11-12-6-3-2-4-7-12/h2-10,15H,11H2,1H3
• InChIKey: SBFJOCBTUYEOOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-N-methylaniline
• IUPAC Traditional name: 3-(benzyloxy)-N-methylaniline
• Synonyms: 3-(Benzyloxy)-N-methylaniline

Database IDs

• CAS Number: 33905-38-3
• MDL Number: MFCD09909331
• PubChem SID: 160992140
• PubChem CID: 22411642

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9902446
• LogD (pH = 7.4): 3.0125341
• Log P: 3.0128257
• Molar Refractivity: 67.3276 cm^3
• Polarizability: 25.451889 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false