3-[(furan-2-ylmethoxy)methyl]aniline

• ChemBase ID: 259949
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: c1(occc1)COCc1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)COCc1ccco1
• InChI: InChI=1S/C12H13NO2/c13-11-4-1-3-10(7-11)8-14-9-12-5-2-6-15-12/h1-7H,8-9,13H2
• InChIKey: MVBPXKRSAKNDTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(furan-2-ylmethoxy)methyl]aniline
• IUPAC Traditional name: 3-[(furan-2-ylmethoxy)methyl]aniline
• Synonyms: 3-[(furan-2-ylmethoxy)methyl]aniline

Database IDs

• MDL Number: MFCD09816043
• PubChem SID: 164315859
• PubChem CID: 20115166

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7926234
• LogD (pH = 7.4): 1.8046607
• Log P: 1.8048164
• Molar Refractivity: 59.329 cm^3
• Polarizability: 22.290691 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.247

Product Information

• Purity: 95%