{bicyclo[2.2.1]hept-5-en-2-ylmethyl}(furan-2-ylmethyl)amine hydrochloride

• ChemBase ID: 14873
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: C1=CC2C(CC1C2)CNCc1ccco1.Cl
• Canonical SMILES: N(Cc1ccco1)CC1CC2CC1C=C2.Cl
• InChI: InChI=1S/C13H17NO.ClH/c1-2-13(15-5-1)9-14-8-12-7-10-3-4-11(12)6-10;/h1-5,10-12,14H,6-9H2;1H
• InChIKey: ZIANLNYVSRQZNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {bicyclo[2.2.1]hept-5-en-2-ylmethyl}(furan-2-ylmethyl)amine hydrochloride
• IUPAC Traditional name: {bicyclo[2.2.1]hept-5-en-2-ylmethyl}(furan-2-ylmethyl)amine hydrochloride
• Synonyms: Bicyclo[2.2.1]hept-5-en-2-ylmethyl-furan-2-ylmethyl-amine hydrochloride

Database IDs

• MDL Number: MFCD06799960
• PubChem SID: 160978180
• PubChem CID: 6602528

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0206904
• LogD (pH = 7.4): 0.461989
• Log P: 2.0099466
• Molar Refractivity: 61.2525 cm^3
• Polarizability: 23.596561 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false