(furan-2-ylmethyl)[(4-methoxyphenyl)methyl]amine

• ChemBase ID: 11620
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: c1(CNCc2ccc(cc2)OC)ccco1
• Canonical SMILES: COc1ccc(cc1)CNCc1ccco1
• InChI: InChI=1S/C13H15NO2/c1-15-12-6-4-11(5-7-12)9-14-10-13-3-2-8-16-13/h2-8,14H,9-10H2,1H3
• InChIKey: NXCLTNSLLMYDPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)[(4-methoxyphenyl)methyl]amine
• IUPAC Traditional name: (furan-2-ylmethyl)[(4-methoxyphenyl)methyl]amine
• Synonyms: Furan-2-ylmethyl-(4-methoxy-benzyl)-amine; 1-(furan-2-yl)-N-(4-methoxybenzyl)methanamine

Database IDs

• CAS Number: 225236-03-3
• MDL Number: MFCD01135635
• PubChem SID: 160974927
• PubChem CID: 791962

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.08050875
• LogD (pH = 7.4): 1.6264431
• Log P: 2.1586432
• Molar Refractivity: 62.7727 cm^3
• Polarizability: 24.508001 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