4-bromo-N-[(1S,2S)-2-(dimethylamino)cyclohexyl]benzamide

• ChemBase ID: 126239
• Molecular Formular: C15H21BrN2O
• Molecular Mass: 325.24404
• Monoisotopic Mass: 324.0837253
• SMILES: CN([C@H]1CCCC[C@@H]1NC(=O)c1ccc(cc1)Br)C
• Canonical SMILES: CN([C@H]1CCCC[C@@H]1NC(=O)c1ccc(cc1)Br)C
• InChI: InChI=1S/C15H21BrN2O/c1-18(2)14-6-4-3-5-13(14)17-15(19)11-7-9-12(16)10-8-11/h7-10,13-14H,3-6H2,1-2H3,(H,17,19)/t13-,14-/m0/s1
• InChIKey: UFDJFJYMMIZKLG-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-[(1S,2S)-2-(dimethylamino)cyclohexyl]benzamide
• IUPAC Traditional name: bromadoline
• Synonyms: Bromadoline; Bromadoline

Database IDs

• CAS Number: 67579-24-2
• PubChem SID: 162220579
• PubChem CID: 54753
• Chemspider ID: 49457
• Unique Ingredient Identifier: R8DWN01P1M
• Wikipedia Title: Bromadoline

CALCULATED PROPERTIES

• Acid pKa: 14.865148
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.03194437
• LogD (pH = 7.4): 1.4686748
• Log P: 3.2494283
• Molar Refractivity: 81.7584 cm^3
• Polarizability: 31.415808 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true