2,4-dibromo-6-{[cyclohexyl(methyl)amino]methyl}aniline

• ChemBase ID: 126242
• Molecular Formular: C14H20Br2N2
• Molecular Mass: 376.13
• Monoisotopic Mass: 373.99932265
• SMILES: Brc1cc(c(N)c(Br)c1)CN(C)C1CCCCC1
• Canonical SMILES: Brc1cc(CN(C2CCCCC2)C)c(c(c1)Br)N
• InChI: InChI=1S/C14H20Br2N2/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17/h7-8,12H,2-6,9,17H2,1H3
• InChIKey: OJGDCBLYJGHCIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dibromo-6-{[cyclohexyl(methyl)amino]methyl}aniline
• IUPAC Traditional name: bromhexine
• Synonyms: Bromhexine

Database IDs

• CAS Number: 3572-43-8
• PubChem SID: 162220582
• PubChem CID: 2442
• ATC CODE: R05CB02
• CHEMBL: 253376
• Chemspider ID: 2348
• KEGG ID: D07542
• Unique Ingredient Identifier: Q1J152VB1P
• Wikipedia Title: Bromhexine

CALCULATED PROPERTIES

• Acid pKa: 19.887215
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0916153
• LogD (pH = 7.4): 2.5093527
• Log P: 4.4224925
• Molar Refractivity: 85.5609 cm^3
• Polarizability: 32.566666 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Bioavailability: 75-80%
• Half Life: 12 hr
• Pregnancy Category: A (Aus)