4-bromo-2-{[cyclohexyl(methyl)amino]methyl}aniline

• ChemBase ID: 159867
• Molecular Formular: C14H21BrN2
• Molecular Mass: 297.23394
• Monoisotopic Mass: 296.08881068
• SMILES: c1(ccc(c(c1)CN(C1CCCCC1)C)N)Br
• Canonical SMILES: CN(C1CCCCC1)Cc1cc(Br)ccc1N
• InChI: InChI=1S/C14H21BrN2/c1-17(13-5-3-2-4-6-13)10-11-9-12(15)7-8-14(11)16/h7-9,13H,2-6,10,16H2,1H3
• InChIKey: ZYLPFXIGTPKCAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-{[cyclohexyl(methyl)amino]methyl}aniline
• IUPAC Traditional name: 4-bromo-2-{[cyclohexyl(methyl)amino]methyl}aniline
• Synonyms: 2-Amino-5-bromo-N-cyclohexyl-N-methylbenzenemethanamine Hydrochloride; 5-Bromo-Nα-cyclohexyl-Nα-methyltoluene-α,2-diamine Dihydrochloride; 2-Amino-5-bromo-N-cyclohexyl-N-methylbenzylamine Dihydrochloride

Database IDs

• CAS Number: 10076-98-9
• PubChem SID: 162254002
• PubChem CID: 14549853

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2686439
• LogD (pH = 7.4): 1.5539793
• Log P: 3.6537397
• Molar Refractivity: 77.9381 cm^3
• Polarizability: 29.67659 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A601925

2-Amino-5-bromo-N-cyclohexyl-N-methylbenzylamine is an impurity of Bromhexine hydrochloride (B678600). Bromhexine hydrochloride impurity D.

REFERENCES

• Uboh, C.E., et al.: J. Pharmaceut. Biomed. Anal., 9, 33 (19991)