3-{9,9-dimethoxy-3-azabicyclo[3.3.1]nonan-3-yl}propan-1-amine

• ChemBase ID: 280928
• Molecular Formular: C13H26N2O2
• Molecular Mass: 242.35774
• Monoisotopic Mass: 242.19942808
• SMILES: C1(C2CN(CC1CCC2)CCCN)(OC)OC
• Canonical SMILES: NCCCN1CC2CCCC(C1)C2(OC)OC
• InChI: InChI=1S/C13H26N2O2/c1-16-13(17-2)11-5-3-6-12(13)10-15(9-11)8-4-7-14/h11-12H,3-10,14H2,1-2H3
• InChIKey: YENZTKRNNPSTCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{9,9-dimethoxy-3-azabicyclo[3.3.1]nonan-3-yl}propan-1-amine
• IUPAC Traditional name: 3-{9,9-dimethoxy-3-azabicyclo[3.3.1]nonan-3-yl}propan-1-amine
• Synonyms: 3-(9,9-dimethoxy-3-azabicyclo[3.3.1]non-3-yl)propan-1-amine

Database IDs

• MDL Number: MFCD13806414
• PubChem SID: 180666459
• PubChem CID: 43810920

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.515672
• LogD (pH = 7.4): -2.3189142
• Log P: 1.0176072
• Molar Refractivity: 68.7153 cm^3
• Polarizability: 27.65224 Å^3
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.264

Product Information

• Purity: 95%