benzyl[1-(5-methylfuran-2-yl)but-3-en-1-yl]amine hydrochloride

• ChemBase ID: 12510
• Molecular Formular: C16H20ClNO
• Molecular Mass: 277.7891
• Monoisotopic Mass: 277.12334195
• SMILES: c1cccc(c1)CNC(CC=C)c1oc(cc1)C.Cl
• Canonical SMILES: C=CCC(c1ccc(o1)C)NCc1ccccc1.Cl
• InChI: InChI=1S/C16H19NO.ClH/c1-3-7-15(16-11-10-13(2)18-16)17-12-14-8-5-4-6-9-14;/h3-6,8-11,15,17H,1,7,12H2,2H3;1H
• InChIKey: SZDPFTLCKNKUKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[1-(5-methylfuran-2-yl)but-3-en-1-yl]amine hydrochloride
• IUPAC Traditional name: benzyl[1-(5-methylfuran-2-yl)but-3-en-1-yl]amine hydrochloride
• Synonyms: Benzyl-[1-(5-methyl-furan-2-yl)-but-3-enyl]-amine hydrochloride

Database IDs

• CAS Number: 1052536-24-9
• MDL Number: MFCD06799868
• PubChem SID: 160975817
• PubChem CID: 9549356

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0792729
• LogD (pH = 7.4): 2.8132784
• Log P: 3.5955539
• Molar Refractivity: 75.0471 cm^3
• Polarizability: 29.08068 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