2-[(butan-2-yl)amino]-N-(2,3-dimethylphenyl)acetamide hydrochloride

• ChemBase编号: 234181
• 分子式: C14H23ClN2O
• 平均质量: 270.79822
• 单一同位素质量: 270.14989105
• SMILES: c1(NC(=O)CNC(CC)C)c(c(ccc1)C)C.Cl
• Canonical SMILES: CCC(NCC(=O)Nc1cccc(c1C)C)C.Cl
• InChI: InChI=1S/C14H22N2O.ClH/c1-5-11(3)15-9-14(17)16-13-8-6-7-10(2)12(13)4;/h6-8,11,15H,5,9H2,1-4H3,(H,16,17);1H
• InChIKey: UIMJIMJCWLAWCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(butan-2-yl)amino]-N-(2,3-dimethylphenyl)acetamide hydrochloride
• IUPAC传统名: N-(2,3-dimethylphenyl)-2-(sec-butylamino)acetamide hydrochloride
• 别名: 2-(sec-butylamino)-N-(2,3-dimethylphenyl)acetamide hydrochloride

登记号

• MDL号: MFCD07287163
• PubChem SID: 164290091
• PubChem CID: 16243657

理论计算性质

• Acid pKa: 13.656437
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.06940433
• LogD (pH = 7.4): 1.6242075
• Log P: 3.0421548
• 摩尔折射率: 72.8291 cm^3
• 极化性: 27.640759 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.256

产品相关信息

• 纯度: 95%
• 成盐信息: HCl