{[3-(furan-2-yl)phenyl]methyl}(methyl)amine

• ChemBase ID: 92597
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: o1cccc1c1cccc(c1)CNC
• Canonical SMILES: CNCc1cccc(c1)c1ccco1
• InChI: InChI=1S/C12H13NO/c1-13-9-10-4-2-5-11(8-10)12-6-3-7-14-12/h2-8,13H,9H2,1H3
• InChIKey: WMCXJYGZLCREMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(furan-2-yl)phenyl]methyl}(methyl)amine
• IUPAC Traditional name: {[3-(furan-2-yl)phenyl]methyl}(methyl)amine
• Synonyms: N-[3-(2-furyl)benzyl]-N-methylamine; N-[3-(2-Furyl)benzyl]-N-methylamine 97%

Database IDs

• CAS Number: 857284-27-6
• MDL Number: MFCD08435877
• PubChem SID: 162079295
• PubChem CID: 18525790

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.95749086
• LogD (pH = 7.4): -0.015155755
• Log P: 2.2390666
• Molar Refractivity: 56.8331 cm^3
• Polarizability: 23.431747 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%