2-({[(1R,5R)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl}amino)ethan-1-ol hydrochloride

• ChemBase ID: 181498
• Molecular Formular: C12H22ClNO2
• Molecular Mass: 247.76158
• Monoisotopic Mass: 247.13390663
• SMILES: [C@H]12C(=CC[C@@H](C2)COC1CNCCO)C.Cl
• Canonical SMILES: OCCNCC1OC[C@@H]2C[C@H]1C(=CC2)C.Cl
• InChI: InChI=1S/C12H21NO2.ClH/c1-9-2-3-10-6-11(9)12(15-8-10)7-13-4-5-14;/h2,10-14H,3-8H2,1H3;1H/t10-,11-,12?;/m1./s1
• InChIKey: DTAAUUNOGSYOMW-XNXIJHLMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(1R,5R)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl}amino)ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-({[(1R,5R)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl}amino)ethanol hydrochloride

Database IDs

• PubChem SID: 164237408
• PubChem CID: 52993187

CALCULATED PROPERTIES

• Acid pKa: 15.602059
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5825675
• LogD (pH = 7.4): -1.403504
• Log P: 0.5724052
• Molar Refractivity: 60.982 cm^3
• Polarizability: 23.969421 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds