1-(aminomethyl)-3-benzyl-3-azabicyclo[3.3.1]nonan-9-ol

• ChemBase ID: 258956
• Molecular Formular: C16H24N2O
• Molecular Mass: 260.37456
• Monoisotopic Mass: 260.1888634
• SMILES: C12(C(C(CN(C1)Cc1ccccc1)CCC2)O)CN
• Canonical SMILES: NCC12CCCC(C2O)CN(C1)Cc1ccccc1
• InChI: InChI=1S/C16H24N2O/c17-11-16-8-4-7-14(15(16)19)10-18(12-16)9-13-5-2-1-3-6-13/h1-3,5-6,14-15,19H,4,7-12,17H2
• InChIKey: QLVGVVNOORRUNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(aminomethyl)-3-benzyl-3-azabicyclo[3.3.1]nonan-9-ol
• IUPAC Traditional name: 1-(aminomethyl)-3-benzyl-3-azabicyclo[3.3.1]nonan-9-ol
• Synonyms: 1-(aminomethyl)-3-benzyl-3-azabicyclo[3.3.1]nonan-9-ol

Database IDs

• MDL Number: MFCD19442654
• PubChem SID: 164314866
• PubChem CID: 45791397

CALCULATED PROPERTIES

• Acid pKa: 14.370797
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.324582
• LogD (pH = 7.4): -1.7182144
• Log P: 1.2768906
• Molar Refractivity: 77.7317 cm^3
• Polarizability: 30.976652 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.837

Product Information

• Purity: 95%