[3,3-dimethyl-1-(pyridin-2-yl)butan-2-yl](methyl)amine

• ChemBase编号: 284736
• 分子式: C12H20N2
• 平均质量: 192.3006
• 单一同位素质量: 192.16264865
• SMILES: C(C(C(C)(C)C)NC)c1ncccc1
• Canonical SMILES: CNC(C(C)(C)C)Cc1ccccn1
• InChI: InChI=1S/C12H20N2/c1-12(2,3)11(13-4)9-10-7-5-6-8-14-10/h5-8,11,13H,9H2,1-4H3
• InChIKey: GOOOAWOFOQIPOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3,3-dimethyl-1-(pyridin-2-yl)butan-2-yl](methyl)amine
• IUPAC传统名: [3,3-dimethyl-1-(pyridin-2-yl)butan-2-yl](methyl)amine
• 别名: [3,3-dimethyl-1-(pyridin-2-yl)butan-2-yl](methyl)amine

登记号

• MDL号: MFCD16748810
• PubChem SID: 180670267
• PubChem CID: 56828220

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.9175307
• LogD (pH = 7.4): -0.25121975
• Log P: 2.314478
• 摩尔折射率: 59.1388 cm^3
• 极化性: 23.80655 Å^3
• 极化表面积: 24.92 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): 1.718

产品相关信息

• 纯度: 95%