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

• ChemBase ID: 12596
• Molecular Formular: C15H18ClNO
• Molecular Mass: 263.76252
• Monoisotopic Mass: 263.10769188
• SMILES: c1cccc(c1)CNC(CC=C)c1occc1.Cl
• Canonical SMILES: C=CCC(c1ccco1)NCc1ccccc1.Cl
• InChI: InChI=1S/C15H17NO.ClH/c1-2-7-14(15-10-6-11-17-15)16-12-13-8-4-3-5-9-13;/h2-6,8-11,14,16H,1,7,12H2;1H
• InChIKey: XWXSWMGMOXGBAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1185294-16-9
• MDL Number: MFCD01346454
• PubChem SID: 160975903
• PubChem CID: 45074802

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9233225
• LogD (pH = 7.4): 2.6575997
• Log P: 3.3959925
• Molar Refractivity: 69.8974 cm^3
• Polarizability: 27.3133 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