(furan-2-ylmethyl)[(2-methoxyphenyl)methyl]amine

• ChemBase ID: 11208
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: c1(CNCc2ccccc2OC)ccco1
• Canonical SMILES: COc1ccccc1CNCc1ccco1
• InChI: InChI=1S/C13H15NO2/c1-15-13-7-3-2-5-11(13)9-14-10-12-6-4-8-16-12/h2-8,14H,9-10H2,1H3
• InChIKey: WKNQLAHUYDYUNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)[(2-methoxyphenyl)methyl]amine
• IUPAC Traditional name: (furan-2-ylmethyl)[(2-methoxyphenyl)methyl]amine
• Synonyms: Furan-2-ylmethyl-(2-methoxy-benzyl)-amine

Database IDs

• CAS Number: 225236-02-2
• MDL Number: MFCD01135028
• PubChem SID: 160974515
• PubChem CID: 759625

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.33516815
• LogD (pH = 7.4): 1.8896686
• Log P: 2.1586432
• Molar Refractivity: 62.7727 cm^3
• Polarizability: 24.508245 Å^3
• Polar Surface Area: 34.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false