[4-(oxan-4-yloxy)phenyl]methanamine

• ChemBase ID: 75865
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: NCc1ccc(cc1)OC1CCOCC1
• Canonical SMILES: NCc1ccc(cc1)OC1CCOCC1
• InChI: InChI=1S/C12H17NO2/c13-9-10-1-3-11(4-2-10)15-12-5-7-14-8-6-12/h1-4,12H,5-9,13H2
• InChIKey: QPNQGXQLNABWSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(oxan-4-yloxy)phenyl]methanamine
• IUPAC Traditional name: [4-(oxan-4-yloxy)phenyl]methanamine
• Synonyms: [4-(tetrahydropyran-4-yloxy)phenyl]methylamine; 4-[(Tetrahydro-2H-pyran-4-yl)oxy]benzylamine; 4-[4-(Aminomethyl)phenoxy]tetrahydro-2H-pyran; {4-[(Tetrahydro-2H-pyran-4-yl)oxy]phenyl}methylamine 97%

Database IDs

• CAS Number: 864266-61-5
• MDL Number: MFCD09064967
• PubChem SID: 162040783
• PubChem CID: 24229525

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0855892
• LogD (pH = 7.4): -1.1481582
• Log P: 0.90252906
• Molar Refractivity: 59.4701 cm^3
• Polarizability: 23.538948 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41.5-43.5°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%