(furan-2-ylmethyl)(2-phenylethyl)amine

• ChemBase ID: 14736
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: c1(CCNCc2ccco2)ccccc1
• Canonical SMILES: c1ccc(cc1)CCNCc1ccco1
• InChI: InChI=1S/C13H15NO/c1-2-5-12(6-3-1)8-9-14-11-13-7-4-10-15-13/h1-7,10,14H,8-9,11H2
• InChIKey: PAZJDKKSVLFGPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)(2-phenylethyl)amine
• IUPAC Traditional name: (furan-2-ylmethyl)(2-phenylethyl)amine
• Synonyms: Furan-2-ylmethyl-phenethyl-amine; (2-furylmethyl)(2-phenylethyl)amine

Database IDs

• CAS Number: 4439-55-8
• MDL Number: MFCD01469634
• PubChem SID: 160978043
• PubChem CID: 1615809

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.26773918
• LogD (pH = 7.4): 1.3691106
• Log P: 2.6049757
• Molar Refractivity: 61.0645 cm^3
• Polarizability: 23.778357 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false