8-methyl-N-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-amine dihydrochloride

• ChemBase ID: 12635
• Molecular Formular: C16H26Cl2N2
• Molecular Mass: 317.29704
• Monoisotopic Mass: 316.1473042
• SMILES: C12CCC(N1C)CC(C2)NCCc1ccccc1.Cl.Cl
• Canonical SMILES: CN1C2CCC1CC(C2)NCCc1ccccc1.Cl.Cl
• InChI: InChI=1S/C16H24N2.2ClH/c1-18-15-7-8-16(18)12-14(11-15)17-10-9-13-5-3-2-4-6-13;;/h2-6,14-17H,7-12H2,1H3;2*1H
• InChIKey: FXQYJJJXXJGVEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-N-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-amine dihydrochloride
• IUPAC Traditional name: 8-methyl-N-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-amine dihydrochloride
• Synonyms: (8-Methyl-8-aza-bicyclo[3.2.1]oct-3-yl)-phenethyl-amine dihydrochloride

Database IDs

• CAS Number: 465534-76-3
• MDL Number: MFCD06801363
• PubChem SID: 160975942
• PubChem CID: 2837527

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4041781
• LogD (pH = 7.4): -1.2873833
• Log P: 2.3723936
• Molar Refractivity: 76.3935 cm^3
• Polarizability: 30.320082 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false