{3-[(furan-2-ylmethoxy)methyl]phenyl}methanamine

• ChemBase ID: 257382
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: c1(occc1)COCc1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)COCc1ccco1
• InChI: InChI=1S/C13H15NO2/c14-8-11-3-1-4-12(7-11)9-15-10-13-5-2-6-16-13/h1-7H,8-10,14H2
• InChIKey: UXWFJCHWUYCJKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(furan-2-ylmethoxy)methyl]phenyl}methanamine
• IUPAC Traditional name: {3-[(furan-2-ylmethoxy)methyl]phenyl}methanamine
• Synonyms: 1-{3-[(2-furylmethoxy)methyl]phenyl}methanamine

Database IDs

• MDL Number: MFCD09731076
• PubChem SID: 164313292
• PubChem CID: 16784344

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2253282
• LogD (pH = 7.4): -0.26244083
• Log P: 1.7595108
• Molar Refractivity: 63.102 cm^3
• Polarizability: 24.517057 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.426

Product Information

• Purity: 95%