3-bromo-N,N-dimethyladamantan-1-amine hydrobromide

• ChemBase ID: 55368
• Molecular Formular: C12H21Br2N
• Molecular Mass: 339.10984
• Monoisotopic Mass: 337.00407368
• SMILES: C1C2CC3(CC1(CC(C2)C3)Br)N(C)C.Br
• Canonical SMILES: CN(C12CC3CC(C1)CC(C2)(C3)Br)C.Br
• InChI: InChI=1S/C12H20BrN.BrH/c1-14(2)12-6-9-3-10(7-12)5-11(13,4-9)8-12;/h9-10H,3-8H2,1-2H3;1H
• InChIKey: ZFXFSYWKMUHPMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N,N-dimethyladamantan-1-amine hydrobromide
• IUPAC Traditional name: 3-bromo-N,N-dimethyladamantan-1-amine hydrobromide
• Synonyms: (3-Bromo-1-adamantyl)dimethylamine hydrobromide

Database IDs

• MDL Number: MFCD00167823
• PubChem SID: 162060131
• PubChem CID: 56773562

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.89855736
• LogD (pH = 7.4): 0.5165237
• Log P: 2.4336617
• Molar Refractivity: 63.2779 cm^3
• Polarizability: 24.799208 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false