2-{2-azabicyclo[2.2.1]hept-5-en-2-yl}ethan-1-amine

• ChemBase ID: 310388
• Molecular Formular: C8H14N2
• Molecular Mass: 138.21016
• Monoisotopic Mass: 138.11569846
• SMILES: N1(C2C=CC(C1)C2)CCN
• Canonical SMILES: NCCN1CC2CC1C=C2
• InChI: InChI=1S/C8H14N2/c9-3-4-10-6-7-1-2-8(10)5-7/h1-2,7-8H,3-6,9H2
• InChIKey: LMMHCYXULJUMBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-azabicyclo[2.2.1]hept-5-en-2-yl}ethan-1-amine
• IUPAC Traditional name: 2-{2-azabicyclo[2.2.1]hept-5-en-2-yl}ethanamine
• Synonyms: 2-(2-azabicyclo[2.2.1]hept-5-en-2-yl)ethanamine

Database IDs

• CAS Number: 933750-04-0
• MDL Number: MFCD09055376

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.350458
• LogD (pH = 7.4): -2.1782486
• Log P: -0.011255395
• Molar Refractivity: 43.4527 cm^3
• Polarizability: 16.837317 Å^3
• Polar Surface Area: 29.26 Å^2