4-{[4-bromo(2H4)phenyl]amino}(4-2H)adamantan-1-ol

• ChemBase ID: 170285
• Molecular Formular: C16H20BrNO
• Molecular Mass: 322.2401
• Monoisotopic Mass: 321.07282627
• SMILES: C12CC3(CC(C1)C(C(C3)C2)Nc1ccc(cc1)Br)O
• Canonical SMILES: Brc1ccc(cc1)NC1C2CC3CC1CC(C2)(C3)O
• InChI: InChI=1S/C16H20BrNO/c17-13-1-3-14(4-2-13)18-15-11-5-10-6-12(15)9-16(19,7-10)8-11/h1-4,10-12,15,18-19H,5-9H2
• InChIKey: MVLNUULFHPBESA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-bromo(^2H₄)phenyl]amino}(4-^2H)adamantan-1-ol
• IUPAC Traditional name: 4-{[4-bromo(^2H₄)phenyl]amino}(4-^2H)adamantan-1-ol
• Synonyms: 4-[(4-Bromophenyl-d5)amino]tricyclo[3.3.1.13,7]decan-1-ol; 5-Hydroxy Bromantane-d5

Database IDs

• PubChem SID: 164226195
• PubChem CID: 71748904

CALCULATED PROPERTIES

• Acid pKa: 14.75028
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9741666
• LogD (pH = 7.4): 3.0739384
• Log P: 3.075372
• Molar Refractivity: 81.0069 cm^3
• Polarizability: 31.059452 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H830012

Labelled 5-Hydroxy Bromantane (H830015). 5-Hydroxy Bromantane is a metabolite of Bromantane (B678452).

REFERENCES

• Bi, H., et al.: J. Steroid Biochem. Mol. Biol., 42, 229 (1992)
• Pozo, O., et al.: Anal. Bioanal. Chem., 389, 1209 (1992)
• Kiousi, P., et al.: Bioanalysis, 1, 1209 (1992)