N-(3-aminophenyl)-2-(dimethylamino)acetamide dihydrochloride

• ChemBase编号: 143770
• 分子式: C10H17Cl2N3O
• 平均质量: 266.16748
• 单一同位素质量: 265.07486754
• SMILES: CN(C)CC(=O)Nc1cccc(c1)N.Cl.Cl
• Canonical SMILES: CN(CC(=O)Nc1cccc(c1)N)C.Cl.Cl
• InChI: InChI=1S/C10H15N3O.2ClH/c1-13(2)7-10(14)12-9-5-3-4-8(11)6-9;;/h3-6H,7,11H2,1-2H3,(H,12,14);2*1H
• InChIKey: NLHIOQCZZQWWHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-aminophenyl)-2-(dimethylamino)acetamide dihydrochloride
• IUPAC传统名: N-(3-aminophenyl)-2-(dimethylamino)acetamide dihydrochloride
• 别名: N1-(3-Aminophenyl)-N2,N2-dimethylglycinamide dihydrochloride

登记号

• MDL号: MFCD18071203
• PubChem SID: 162237987
• PubChem CID: 47000801

理论计算性质

• Acid pKa: 13.437857
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4189785
• LogD (pH = 7.4): 0.06955847
• Log P: 0.27352872
• 摩尔折射率: 59.0504 cm^3
• 极化性: 21.555931 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C10H17Cl2N3O

详细说明

Sigma Aldrich - CBR00669

Other Notes
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