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

• ChemBase ID: 91233
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: o1cccc1c1ccc(cc1)CNC
• Canonical SMILES: CNCc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C12H13NO/c1-13-9-10-4-6-11(7-5-10)12-3-2-8-14-12/h2-8,13H,9H2,1H3
• InChIKey: QJHXIMBULPYCDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(furan-2-yl)phenyl]methyl}(methyl)amine
• IUPAC Traditional name: {[4-(furan-2-yl)phenyl]methyl}(methyl)amine
• Synonyms: N-[4-(2-furyl)benzyl]-N-methylamine; 4-(Fur-2-yl)-N-methylbenzylamine

Database IDs

• CAS Number: 859850-67-2
• MDL Number: MFCD08060507
• PubChem SID: 162077937
• PubChem CID: 7537512

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.93709284
• LogD (pH = 7.4): 0.14045265
• Log P: 2.2390666
• Molar Refractivity: 56.8331 cm^3
• Polarizability: 23.431475 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-144°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%