methyl({[2-(oxan-4-yloxy)phenyl]methyl})amine

• ChemBase ID: 101342
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: c1(OC2CCOCC2)c(CNC)cccc1
• Canonical SMILES: CNCc1ccccc1OC1CCOCC1
• InChI: InChI=1S/C13H19NO2/c1-14-10-11-4-2-3-5-13(11)16-12-6-8-15-9-7-12/h2-5,12,14H,6-10H2,1H3
• InChIKey: ZTMRIJRRCHAUNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[2-(oxan-4-yloxy)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[2-(oxan-4-yloxy)phenyl]methyl})amine
• Synonyms: N-methyl-2-(tetrahydropyran-4-yloxy)benzylamine

Database IDs

• CAS Number: 906352-71-4
• MDL Number: MFCD09064962
• PubChem SID: 162087528
• PubChem CID: 24229518

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.733166
• LogD (pH = 7.4): -0.31330004
• Log P: 1.3351095
• Molar Refractivity: 64.2447 cm^3
• Polarizability: 25.38257 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%