[1-(furan-2-yl)ethyl](3-methyl-1-phenylbut-3-en-1-yl)amine

• ChemBase ID: 13089
• Molecular Formular: C17H21NO
• Molecular Mass: 255.35474
• Monoisotopic Mass: 255.1623143
• SMILES: c1cc(oc1)C(NC(CC(=C)C)c1ccccc1)C
• Canonical SMILES: CC(=C)CC(c1ccccc1)NC(c1ccco1)C
• InChI: InChI=1S/C17H21NO/c1-13(2)12-16(15-8-5-4-6-9-15)18-14(3)17-10-7-11-19-17/h4-11,14,16,18H,1,12H2,2-3H3
• InChIKey: OLLUPEAIUMBQDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(furan-2-yl)ethyl](3-methyl-1-phenylbut-3-en-1-yl)amine
• IUPAC Traditional name: [1-(furan-2-yl)ethyl](3-methyl-1-phenylbut-3-en-1-yl)amine
• Synonyms: (1-Furan-2-yl-ethyl)-(3-methyl-1-phenyl-but-3-enyl)-amine

Database IDs

• CAS Number: 436096-85-4
• MDL Number: MFCD03444835
• PubChem SID: 160976396
• PubChem CID: 3147171

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4860401
• LogD (pH = 7.4): 3.2170517
• Log P: 4.0559287
• Molar Refractivity: 78.5982 cm^3
• Polarizability: 31.006138 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false