4-(oxan-4-ylmethoxy)aniline

• ChemBase ID: 277175
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: O1CCC(COc2ccc(N)cc2)CC1
• Canonical SMILES: Nc1ccc(cc1)OCC1CCOCC1
• InChI: InChI=1S/C12H17NO2/c13-11-1-3-12(4-2-11)15-9-10-5-7-14-8-6-10/h1-4,10H,5-9,13H2
• InChIKey: VGQWFBBLLKGMTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxan-4-ylmethoxy)aniline
• IUPAC Traditional name: 4-(oxan-4-ylmethoxy)aniline
• Synonyms: 4-(oxan-4-ylmethoxy)aniline

Database IDs

• MDL Number: MFCD16745314
• PubChem SID: 164333085
• PubChem CID: 54594531

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2680708
• LogD (pH = 7.4): 1.4063499
• Log P: 1.4084355
• Molar Refractivity: 60.5151 cm^3
• Polarizability: 23.15488 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 1.255

Product Information

• Purity: 95%