(1r,4s)-4-(4-bromophenyl)-4-(dimethylamino)-1-(2-phenylethyl)cyclohexan-1-ol

• ChemBase ID: 126238
• Molecular Formular: C22H28BrNO
• Molecular Mass: 402.36782
• Monoisotopic Mass: 401.13542652
• SMILES: Brc1ccc(cc1)[C@]1(N(C)C)CC[C@@](CC1)(O)CCc1ccccc1
• Canonical SMILES: Brc1ccc(cc1)[C@@]1(CC[C@@](CC1)(O)CCc1ccccc1)N(C)C
• InChI: InChI=1S/C22H28BrNO/c1-24(2)22(19-8-10-20(23)11-9-19)16-14-21(25,15-17-22)13-12-18-6-4-3-5-7-18/h3-11,25H,12-17H2,1-2H3/t21-,22-
• InChIKey: PRSUTWWKYIVBEU-HZCBDIJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4s)-4-(4-bromophenyl)-4-(dimethylamino)-1-(2-phenylethyl)cyclohexan-1-ol
• IUPAC Traditional name: bromadol
• Synonyms: Bromadol

Database IDs

• CAS Number: 77239-98-6
• PubChem SID: 162220578
• PubChem CID: 9887338
• Chemspider ID: 26001358
• Wikipedia Title: Bromadol

CALCULATED PROPERTIES

• Acid pKa: 14.76381
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0111678
• LogD (pH = 7.4): 3.280981
• Log P: 5.4011874
• Molar Refractivity: 108.655 cm^3
• Polarizability: 42.32588 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 208-210 °C (406.4-410°F)

Pharmacology Properties

• Legal Status: Uncontrolled/Legal (US)