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

• ChemBase ID: 75901
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: O(C1CCOCC1)c1ccc(cc1)CNC
• Canonical SMILES: CNCc1ccc(cc1)OC1CCOCC1
• InChI: InChI=1S/C13H19NO2/c1-14-10-11-2-4-12(5-3-11)16-13-6-8-15-9-7-13/h2-5,13-14H,6-10H2,1H3
• InChIKey: BIMJTFGNKMMZOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[4-(oxan-4-yloxy)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[4-(oxan-4-yloxy)phenyl]methyl})amine
• Synonyms: N-methyl-4-(tetrahydropyran-4-yloxy)benzylamine; N-Methyl-{4-[tetrahydro-2H-(pyran-4-yl)oxy]phenyl}methanamine; 4-{4-[Methylamino)methyl]phenoxy}tetrahydro-2H-pyran; N-Methyl-4-[tetrahydro-2H-(pyran-4-yl)oxy]benzylamine 95%

Database IDs

• CAS Number: 898289-40-2
• MDL Number: MFCD09702369
• PubChem SID: 162040819
• PubChem CID: 24229529

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8495445
• LogD (pH = 7.4): -0.82246554
• Log P: 1.3351095
• Molar Refractivity: 64.2447 cm^3
• Polarizability: 25.382326 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 170°C/0.3mm

Safety Information

• Storage Warning: Corrosive/Toxic/Harmful/Air Sensitive/Store under Argon

Product Information

• Purity: 95%