2-[(2R,6S)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethan-1-amine

• ChemBase ID: 284315
• Molecular Formular: C11H18N2
• Molecular Mass: 178.27402
• Monoisotopic Mass: 178.14699859
• SMILES: [C@@H]12[C@@H](C3C=CC1C3)CN(C2)CCN
• Canonical SMILES: NCCN1C[C@@H]2[C@H](C1)C1CC2C=C1
• InChI: InChI=1S/C11H18N2/c12-3-4-13-6-10-8-1-2-9(5-8)11(10)7-13/h1-2,8-11H,3-7,12H2/t8?,9?,10-,11+
• InChIKey: XZMNNGGLOAQXIK-HWACXVBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,6S)-4-azatricyclo[5.2.1.0^2,^6]dec-8-en-4-yl]ethan-1-amine
• IUPAC Traditional name: 2-[(2R,6S)-4-azatricyclo[5.2.1.0^2,^6]dec-8-en-4-yl]ethanamine
• Synonyms: 2-[(2R,6S)-4-azatricyclo[5.2.1.0^{2,6}]dec-8-en-4-yl]ethan-1-amine

Database IDs

• MDL Number: MFCD20502128
• PubChem SID: 180669846
• PubChem CID: 54595946

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.9004555
• LogD (pH = 7.4): -2.8736734
• Log P: 0.25816217
• Molar Refractivity: 55.6325 cm^3
• Polarizability: 21.63692 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.547

Product Information

• Purity: 95%