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

• ChemBase ID: 101340
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c1(OC2CCOCC2)c(CN)cccc1
• Canonical SMILES: NCc1ccccc1OC1CCOCC1
• InChI: InChI=1S/C12H17NO2/c13-9-10-3-1-2-4-12(10)15-11-5-7-14-8-6-11/h1-4,11H,5-9,13H2
• InChIKey: RYSYBWINUIGVGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(oxan-4-yloxy)phenyl]methanamine
• IUPAC Traditional name: [2-(oxan-4-yloxy)phenyl]methanamine
• Synonyms: [2-(tetrahydropyran-4-yloxy)phenyl]methylamine

Database IDs

• CAS Number: 898289-33-3
• MDL Number: MFCD09025871
• PubChem SID: 162087130
• PubChem CID: 18525860

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9923817
• LogD (pH = 7.4): -0.6538521
• Log P: 0.90252906
• Molar Refractivity: 59.4701 cm^3
• Polarizability: 23.53919 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%