[4-(4-ethoxyphenyl)oxan-4-yl]methanamine

• ChemBase ID: 263241
• Molecular Formular: C14H21NO2
• Molecular Mass: 235.32204
• Monoisotopic Mass: 235.15722892
• SMILES: C1(c2ccc(cc2)OCC)(CN)CCOCC1
• Canonical SMILES: NCC1(CCOCC1)c1ccc(cc1)OCC
• InChI: InChI=1S/C14H21NO2/c1-2-17-13-5-3-12(4-6-13)14(11-15)7-9-16-10-8-14/h3-6H,2,7-11,15H2,1H3
• InChIKey: JMXAZAXDWCNBRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-ethoxyphenyl)oxan-4-yl]methanamine
• IUPAC Traditional name: [4-(4-ethoxyphenyl)oxan-4-yl]methanamine
• Synonyms: [4-(4-ethoxyphenyl)oxan-4-yl]methanamine

Database IDs

• MDL Number: MFCD10694944
• PubChem SID: 164319151
• PubChem CID: 43119080

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4807175
• LogD (pH = 7.4): -0.54223317
• Log P: 1.5072695
• Molar Refractivity: 68.9172 cm^3
• Polarizability: 27.148312 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.593

Product Information

• Purity: 95%