9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-amine dihydrochloride

• ChemBase ID: 241102
• Molecular Formular: C13H22Cl2N2S
• Molecular Mass: 309.29818
• Monoisotopic Mass: 308.08807507
• SMILES: N1(C2CC(CC1CCC2)N)Cc1sccc1.Cl.Cl
• Canonical SMILES: NC1CC2CCCC(C1)N2Cc1cccs1.Cl.Cl
• InChI: InChI=1S/C13H20N2S.2ClH/c14-10-7-11-3-1-4-12(8-10)15(11)9-13-5-2-6-16-13;;/h2,5-6,10-12H,1,3-4,7-9,14H2;2*1H
• InChIKey: QUCIUJMRBCSGKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-amine dihydrochloride
• IUPAC Traditional name: 9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-amine dihydrochloride
• Synonyms: 9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-amine dihydrochloride

Database IDs

• MDL Number: MFCD22421812
• PubChem SID: 164297012
• PubChem CID: 71756707

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.8465452
• LogD (pH = 7.4): -1.779036
• Log P: 2.0086021
• Molar Refractivity: 68.3548 cm^3
• Polarizability: 27.148863 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.701

Product Information

• Purity: 95%