{[4-(benzyloxy)-3-methoxyphenyl]methyl}(methyl)amine

• ChemBase ID: 246673
• Molecular Formular: C16H19NO2
• Molecular Mass: 257.32756
• Monoisotopic Mass: 257.14157885
• SMILES: c1(c(OCc2ccccc2)ccc(c1)CNC)OC
• Canonical SMILES: CNCc1ccc(c(c1)OC)OCc1ccccc1
• InChI: InChI=1S/C16H19NO2/c1-17-11-14-8-9-15(16(10-14)18-2)19-12-13-6-4-3-5-7-13/h3-10,17H,11-12H2,1-2H3
• InChIKey: GXATYTAAZYUIDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(benzyloxy)-3-methoxyphenyl]methyl}(methyl)amine
• IUPAC Traditional name: {[4-(benzyloxy)-3-methoxyphenyl]methyl}(methyl)amine
• Synonyms: N-[4-(benzyloxy)-3-methoxybenzyl]-N-methylamine

Database IDs

• CAS Number: 88741-49-5
• MDL Number: MFCD04527798
• PubChem SID: 164302583
• PubChem CID: 964722

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.22131674
• LogD (pH = 7.4): 0.9270338
• Log P: 2.9407253
• Molar Refractivity: 76.845 cm^3
• Polarizability: 30.181723 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 2.936

Product Information

• Purity: 95%