2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethan-1-amine

• ChemBase ID: 306710
• Molecular Formular: C11H19N
• Molecular Mass: 165.27526
• Monoisotopic Mass: 165.15174961
• SMILES: [C@H]12C([C@H](C1)CC=C2CCN)(C)C
• Canonical SMILES: NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C11H19N/c1-11(2)9-4-3-8(5-6-12)10(11)7-9/h3,9-10H,4-7,12H2,1-2H3/t9-,10-/m0/s1
• InChIKey: SIZTVXYVPBPGJR-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethan-1-amine
• IUPAC Traditional name: 2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethanamine
• Synonyms: 2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethanamine

Database IDs

• CAS Number: 140632-14-0
• MDL Number: MFCD08059747

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3204372
• LogD (pH = 7.4): -0.87575084
• Log P: 1.7026697
• Molar Refractivity: 52.9095 cm^3
• Polarizability: 20.858322 Å^3
• Polar Surface Area: 26.02 Å^2