3-(propan-2-yl)-3-azabicyclo[3.3.1]nonan-9-amine

• ChemBase ID: 259907
• Molecular Formular: C11H22N2
• Molecular Mass: 182.30578
• Monoisotopic Mass: 182.17829871
• SMILES: N1(CC2C(C(C1)CCC2)N)C(C)C
• Canonical SMILES: CC(N1CC2CCCC(C1)C2N)C
• InChI: InChI=1S/C11H22N2/c1-8(2)13-6-9-4-3-5-10(7-13)11(9)12/h8-11H,3-7,12H2,1-2H3
• InChIKey: KUIDTALBUSZCDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)-3-azabicyclo[3.3.1]nonan-9-amine
• IUPAC Traditional name: 3-isopropyl-3-azabicyclo[3.3.1]nonan-9-amine
• Synonyms: 3-(propan-2-yl)-3-azabicyclo[3.3.1]nonan-9-amine

Database IDs

• MDL Number: MFCD11099986
• PubChem SID: 164315817
• PubChem CID: 43810981

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.7430024
• LogD (pH = 7.4): -2.7198832
• Log P: 1.1142201
• Molar Refractivity: 56.1689 cm^3
• Polarizability: 22.610828 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.227

Product Information

• Purity: 95%