3-(furan-2-yl)-4-phenylbutan-1-amine

• ChemBase ID: 14804
• Molecular Formular: C14H17NO
• Molecular Mass: 215.29088
• Monoisotopic Mass: 215.13101417
• SMILES: C(c1ccco1)(Cc1ccccc1)CCN
• Canonical SMILES: NCCC(c1ccco1)Cc1ccccc1
• InChI: InChI=1S/C14H17NO/c15-9-8-13(14-7-4-10-16-14)11-12-5-2-1-3-6-12/h1-7,10,13H,8-9,11,15H2
• InChIKey: VXTXUDSXGALJHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-4-phenylbutan-1-amine
• IUPAC Traditional name: 3-(furan-2-yl)-4-phenylbutan-1-amine
• Synonyms: 3-(furan-2-yl)-4-phenylbutan-1-amine; 3-Furan-2-yl-4-phenyl-butylamine

Database IDs

• MDL Number: MFCD02987093
• PubChem SID: 160978111
• PubChem CID: 2771863

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.33973432
• LogD (pH = 7.4): 0.19008131
• Log P: 2.6799288
• Molar Refractivity: 65.5999 cm^3
• Polarizability: 25.547972 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false