3-[(2R,6S)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propan-1-amine

• ChemBase ID: 284313
• Molecular Formular: C12H20N2
• Molecular Mass: 192.3006
• Monoisotopic Mass: 192.16264865
• SMILES: [C@@H]12[C@@H](C3C=CC1C3)CN(C2)CCCN
• Canonical SMILES: NCCCN1C[C@@H]2[C@H](C1)C1CC2C=C1
• InChI: InChI=1S/C12H20N2/c13-4-1-5-14-7-11-9-2-3-10(6-9)12(11)8-14/h2-3,9-12H,1,4-8,13H2/t9?,10?,11-,12+
• InChIKey: QCUBQWNMMPXZFE-CAODYFQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,6S)-4-azatricyclo[5.2.1.0^2,^6]dec-8-en-4-yl]propan-1-amine
• IUPAC Traditional name: 3-[(2R,6S)-4-azatricyclo[5.2.1.0^2,^6]dec-8-en-4-yl]propan-1-amine
• Synonyms: 3-[(2R,6S)-4-azatricyclo[5.2.1.0^{2,6}]dec-8-en-4-yl]propan-1-amine

Database IDs

• MDL Number: MFCD20502127
• PubChem SID: 180669844
• PubChem CID: 54595945

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -6.0534964
• LogD (pH = 7.4): -4.487862
• Log P: 0.3181219
• Molar Refractivity: 60.4979 cm^3
• Polarizability: 23.48313 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.777

Product Information

• Purity: 95%