2-[(1E)-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]imino}methyl]-6-bromophenol

• ChemBase ID: 184145
• Molecular Formular: C17H23BrN2O
• Molecular Mass: 351.28132
• Monoisotopic Mass: 350.09937537
• SMILES: N12[C@@H]([C@H](C/N=C/c3c(c(Br)ccc3)O)CCC1)CCCC2
• Canonical SMILES: Brc1cccc(c1O)/C=N/C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H23BrN2O/c18-15-7-3-5-14(17(15)21)12-19-11-13-6-4-10-20-9-2-1-8-16(13)20/h3,5,7,12-13,16,21H,1-2,4,6,8-11H2/b19-12+/t13-,16+/m0/s1
• InChIKey: NICFMMXVUWIJMR-LOLXLMDRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]imino}methyl]-6-bromophenol
• IUPAC Traditional name: 2-[(1E)-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]imino}methyl]-6-bromophenol

Database IDs

• PubChem SID: 164240055
• PubChem CID: 6352246

CALCULATED PROPERTIES

• Acid pKa: 7.522086
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.64277023
• LogD (pH = 7.4): 2.215749
• Log P: 2.4658754
• Molar Refractivity: 91.182 cm^3
• Polarizability: 34.688076 Å^3
• Polar Surface Area: 35.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds