2-methoxy-N-[(4-methoxyphenyl)methyl]aniline

• ChemBase ID: 299082
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: COc1ccc(cc1)CNc1ccccc1OC
• Canonical SMILES: COc1ccc(cc1)CNc1ccccc1OC
• InChI: InChI=1S/C15H17NO2/c1-17-13-9-7-12(8-10-13)11-16-14-5-3-4-6-15(14)18-2/h3-10,16H,11H2,1-2H3
• InChIKey: OOMUVBNJKPUYKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[(4-methoxyphenyl)methyl]aniline
• IUPAC Traditional name: 2-methoxy-N-[(4-methoxyphenyl)methyl]aniline
• Synonyms: N-(4-Methoxyphenyl)-2-methoxybenzylamine; 2-Methoxy-N-(4-methoxybenzyl)aniline; 4-Methoxy-N-(4-methoxybenzyl)aniline

Database IDs

• CAS Number: 14429-14-2
• MDL Number: MFCD00025794
• PubChem SID: 180684613
• PubChem CID: 17604639

CALCULATED PROPERTIES

• Acid pKa: 19.049625
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8303957
• LogD (pH = 7.4): 2.8548338
• Log P: 2.8551545
• Molar Refractivity: 73.7908 cm^3
• Polarizability: 27.945906 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%