2-({[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}(propyl)amino)ethan-1-ol

• ChemBase ID: 187919
• Molecular Formular: C15H27NO
• Molecular Mass: 237.38098
• Monoisotopic Mass: 237.20926449
• SMILES: [C@@H]12C(=CC[C@@H](C1(C)C)C2)CN(CCO)CCC
• Canonical SMILES: CCCN(CC1=CC[C@@H]2C[C@H]1C2(C)C)CCO
• InChI: InChI=1S/C15H27NO/c1-4-7-16(8-9-17)11-12-5-6-13-10-14(12)15(13,2)3/h5,13-14,17H,4,6-11H2,1-3H3/t13-,14-/m0/s1
• InChIKey: MPKIIGPFHJAQPX-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}(propyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}(propyl)amino)ethanol

Database IDs

• PubChem SID: 164243829
• PubChem CID: 933625

CALCULATED PROPERTIES

• Acid pKa: 15.592632
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.94684386
• LogD (pH = 7.4): 0.3926919
• Log P: 2.4188652
• Molar Refractivity: 73.7887 cm^3
• Polarizability: 28.823252 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds