[1-(4-methoxyphenyl)ethyl][(5-methylfuran-2-yl)methyl]amine

• ChemBase ID: 13545
• Molecular Formular: C15H19NO2
• Molecular Mass: 245.31686
• Monoisotopic Mass: 245.14157885
• SMILES: c1c(ccc(c1)C(NCc1ccc(o1)C)C)OC
• Canonical SMILES: COc1ccc(cc1)C(NCc1ccc(o1)C)C
• InChI: InChI=1S/C15H19NO2/c1-11-4-7-15(18-11)10-16-12(2)13-5-8-14(17-3)9-6-13/h4-9,12,16H,10H2,1-3H3
• InChIKey: OEFKVDKXGYPFEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-methoxyphenyl)ethyl][(5-methylfuran-2-yl)methyl]amine
• IUPAC Traditional name: [1-(4-methoxyphenyl)ethyl][(5-methylfuran-2-yl)methyl]amine
• Synonyms: [1-(4-Methoxy-phenyl)-ethyl]-(5-methyl-furan-2-yl-methyl)-amine

Database IDs

• MDL Number: MFCD03856639
• PubChem SID: 160976852
• PubChem CID: 3154215

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.42242384
• LogD (pH = 7.4): 2.1483552
• Log P: 2.7747796
• Molar Refractivity: 72.3412 cm^3
• Polarizability: 28.118177 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