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

• ChemBase编号: 159867
• 分子式: C14H21BrN2
• 平均质量: 297.23394
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 4-bromo-2-{[cyclohexyl(methyl)amino]methyl}aniline
• IUPAC传统名: 4-bromo-2-{[cyclohexyl(methyl)amino]methyl}aniline
• 别名: 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

登记号

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

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.2686439
• LogD (pH = 7.4): 1.5539793
• Log P: 3.6537397
• 摩尔折射率: 77.9381 cm^3
• 极化性: 29.67659 Å^3
• 极化表面积: 29.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A601925

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

参考文献

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