{4-[(oxan-4-yloxy)methyl]phenyl}methanamine

• ChemBase ID: 242211
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: O1CCC(OCc2ccc(cc2)CN)CC1
• Canonical SMILES: NCc1ccc(cc1)COC1CCOCC1
• InChI: InChI=1S/C13H19NO2/c14-9-11-1-3-12(4-2-11)10-16-13-5-7-15-8-6-13/h1-4,13H,5-10,14H2
• InChIKey: AFOAYZQLYGSYAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(oxan-4-yloxy)methyl]phenyl}methanamine
• IUPAC Traditional name: {4-[(oxan-4-yloxy)methyl]phenyl}methanamine
• Synonyms: {4-[(oxan-4-yloxy)methyl]phenyl}methanamine

Database IDs

• MDL Number: MFCD14614918
• PubChem SID: 164298121
• PubChem CID: 57656432

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.051309
• LogD (pH = 7.4): -1.1072545
• Log P: 0.9359771
• Molar Refractivity: 64.574 cm^3
• Polarizability: 25.393166 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.384

Product Information

• Purity: 95%