N-(4-methoxyphenyl)oxan-4-amine

• ChemBase ID: 55290
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: N(c1ccc(cc1)OC)C1CCOCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCOCC1
• InChI: InChI=1S/C12H17NO2/c1-14-12-4-2-10(3-5-12)13-11-6-8-15-9-7-11/h2-5,11,13H,6-9H2,1H3
• InChIKey: VZHPVWDYTQYGFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxyphenyl)oxan-4-amine
• IUPAC Traditional name: N-(4-methoxyphenyl)oxan-4-amine
• Synonyms: N-(4-Methoxyphenyl)tetrahydro-2H-pyran-4-amine hydrochloride

Database IDs

• MDL Number: MFCD13857447
• PubChem SID: 162060053
• PubChem CID: 28777219

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7061277
• LogD (pH = 7.4): 1.2360176
• Log P: 1.2495388
• Molar Refractivity: 61.1905 cm^3
• Polarizability: 23.154034 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false