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

• ChemBase编号: 148023
• 分子式: C14H22N2
• 平均质量: 218.33788
• 单一同位素质量: 218.17829871
• SMILES: CN(Cc1ccccc1N)C1CCCCC1
• Canonical SMILES: CN(C1CCCCC1)Cc1ccccc1N
• InChI: InChI=1S/C14H22N2/c1-16(13-8-3-2-4-9-13)11-12-7-5-6-10-14(12)15/h5-7,10,13H,2-4,8-9,11,15H2,1H3
• InChIKey: MTVBBLNLYSYKCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[cyclohexyl(methyl)amino]methyl}aniline
• IUPAC传统名: 2-{[cyclohexyl(methyl)amino]methyl}aniline
• 别名: 2-氨基-N-环己基-N-甲基苄胺; 2-Amino-N-cyclohexyl-N-methylbenzylamine; 2-Amino-N-cyclohexyl-N-methylbenzenemethanamine; Nα-cyclohexyl-Nα-methyltoluene-α,2-diamine; 2-[(Cyclohexylmethylamino)methyl]phenylamine; N-(2-Aminobenzyl)-N-methylcyclohexanamine; 2-Amino-N-cyclohexyl-N-methylbenzylamine

登记号

• CAS号: 57365-08-9
• EC号: 260-701-4
• MDL号: MFCD00674077
• PubChem SID: 24870065; 162242203
• PubChem CID: 93648

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.5415105
• LogD (pH = 7.4): 0.58498126
• Log P: 2.884987
• 摩尔折射率: 70.3153 cm^3
• 极化性: 27.042439 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

分子性质

理化性质

• 熔点: 44-47 °C(lit.)

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: 98%
• 线性分子式: H2NC6H4CH2N(C6H11)CH3

详细说明

Sigma Aldrich - 463434

包装
5 g in glass bottle

Toronto Research Chemicals - A603680

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

参考文献

• Rodriguez, V.G. et al.: J. High Res. Chromatogr., 19, 703 (1996)