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

• ChemBase ID: 281552
• Molecular Formular: C11H22N2
• Molecular Mass: 182.30578
• Monoisotopic Mass: 182.17829871
• SMILES: N1(C2CC(CC1CCC2)N)C(C)C
• Canonical SMILES: NC1CC2CCCC(C1)N2C(C)C
• InChI: InChI=1S/C11H22N2/c1-8(2)13-10-4-3-5-11(13)7-9(12)6-10/h8-11H,3-7,12H2,1-2H3
• InChIKey: JMRWTFYKVADZSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196359
• PubChem SID: 180667083
• PubChem CID: 45792672

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.405068
• LogD (pH = 7.4): -2.3171575
• Log P: 1.1446306
• Molar Refractivity: 56.0197 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): 1.105

Product Information

• Purity: 95%