methyl({[2-(phenoxymethyl)phenyl]methyl})amine

• ChemBase ID: 101397
• Molecular Formular: C15H17NO
• Molecular Mass: 227.30158
• Monoisotopic Mass: 227.13101417
• SMILES: c1(COc2ccccc2)c(CNC)cccc1
• Canonical SMILES: CNCc1ccccc1COc1ccccc1
• InChI: InChI=1S/C15H17NO/c1-16-11-13-7-5-6-8-14(13)12-17-15-9-3-2-4-10-15/h2-10,16H,11-12H2,1H3
• InChIKey: WFUPXVCKIKJBIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[2-(phenoxymethyl)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[2-(phenoxymethyl)phenyl]methyl})amine
• Synonyms: N-methyl-2-(phenoxymethyl)benzylamine

Database IDs

• CAS Number: 892502-17-9
• MDL Number: MFCD09025894
• PubChem SID: 162087069
• PubChem CID: 18525895

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.08741173
• LogD (pH = 7.4): 0.9322413
• Log P: 3.0983965
• Molar Refractivity: 70.3818 cm^3
• Polarizability: 27.69748 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%