3-(benzyloxy)-4-methylaniline

• ChemBase ID: 53854
• Molecular Formular: C14H15NO
• Molecular Mass: 213.275
• Monoisotopic Mass: 213.11536411
• SMILES: c1(c(ccc(c1)N)C)OCc1ccccc1
• Canonical SMILES: Nc1ccc(c(c1)OCc1ccccc1)C
• InChI: InChI=1S/C14H15NO/c1-11-7-8-13(15)9-14(11)16-10-12-5-3-2-4-6-12/h2-9H,10,15H2,1H3
• InChIKey: TZWRMTAIHRIAFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-4-methylaniline
• IUPAC Traditional name: 3-(benzyloxy)-4-methylaniline
• Synonyms: 3-Benzyloxy-4-methyl-phenylamine

Database IDs

• CAS Number: 219492-12-3
• MDL Number: MFCD04973042
• PubChem SID: 162058617
• PubChem CID: 2794625

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1896641
• LogD (pH = 7.4): 3.2240858
• Log P: 3.224543
• Molar Refractivity: 66.8754 cm^3
• Polarizability: 25.372484 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%