3-ethyladamantan-1-amine

• ChemBase ID: 307298
• Molecular Formular: C12H21N
• Molecular Mass: 179.30184
• Monoisotopic Mass: 179.16739968
• SMILES: C12(CC3(CC(C1)CC(C2)C3)CC)N
• Canonical SMILES: CCC12CC3CC(C1)CC(C2)(C3)N
• InChI: InChI=1S/C12H21N/c1-2-11-4-9-3-10(5-11)7-12(13,6-9)8-11/h9-10H,2-8,13H2,1H3
• InChIKey: OVQNSGBYKOJYBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyladamantan-1-amine
• IUPAC Traditional name: 1-aminoadamantane,3-ethyl
• Synonyms: (3-ethyl-1-adamantyl)amine

Database IDs

• CAS Number: 41100-45-2
• MDL Number: MFCD01838795

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.81963396
• LogD (pH = 7.4): -0.63628113
• Log P: 2.2105634
• Molar Refractivity: 54.6117 cm^3
• Polarizability: 22.19729 Å^3
• Polar Surface Area: 26.02 Å^2