{4-methoxy-3-[(oxan-4-yloxy)methyl]phenyl}methanamine

• ChemBase ID: 241492
• Molecular Formular: C14H21NO3
• Molecular Mass: 251.32144
• Monoisotopic Mass: 251.15214354
• SMILES: c1(c(ccc(c1)CN)OC)COC1CCOCC1
• Canonical SMILES: NCc1ccc(c(c1)COC1CCOCC1)OC
• InChI: InChI=1S/C14H21NO3/c1-16-14-3-2-11(9-15)8-12(14)10-18-13-4-6-17-7-5-13/h2-3,8,13H,4-7,9-10,15H2,1H3
• InChIKey: IFWXZQCJNCNWHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-methoxy-3-[(oxan-4-yloxy)methyl]phenyl}methanamine
• IUPAC Traditional name: {4-methoxy-3-[(oxan-4-yloxy)methyl]phenyl}methanamine
• Synonyms: {4-methoxy-3-[(oxan-4-yloxy)methyl]phenyl}methanamine

Database IDs

• MDL Number: MFCD15514217
• PubChem SID: 164297402
• PubChem CID: 62019145

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2055483
• LogD (pH = 7.4): -1.2353413
• Log P: 0.7783058
• Molar Refractivity: 71.0372 cm^3
• Polarizability: 27.907413 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.303

Product Information

• Purity: 95%