2-chloro-N-{[4-(dimethylamino)phenyl]methyl}-N-methylacetamide hydrochloride

• ChemBase编号: 251457
• 分子式: C12H18Cl2N2O
• 平均质量: 277.19012
• 单一同位素质量: 276.07961857
• SMILES: C(=O)(N(Cc1ccc(N(C)C)cc1)C)CCl.Cl
• Canonical SMILES: ClCC(=O)N(Cc1ccc(cc1)N(C)C)C.Cl
• InChI: InChI=1S/C12H17ClN2O.ClH/c1-14(2)11-6-4-10(5-7-11)9-15(3)12(16)8-13;/h4-7H,8-9H2,1-3H3;1H
• InChIKey: AEVAMYDLPHMGIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[4-(dimethylamino)phenyl]methyl}-N-methylacetamide hydrochloride
• IUPAC传统名: 2-chloro-N-{[4-(dimethylamino)phenyl]methyl}-N-methylacetamide hydrochloride
• 别名: 2-chloro-N-[4-(dimethylamino)benzyl]-N-methylacetamide hydrochloride

登记号

• MDL号: MFCD09336174
• PubChem SID: 164307367
• PubChem CID: 17559626

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6987308
• LogD (pH = 7.4): 1.7856951
• Log P: 1.7869246
• 摩尔折射率: 68.0537 cm^3
• 极化性: 25.545168 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.744

产品相关信息

• 纯度: 95%
• 成盐信息: HCl