3-(2,2-dimethyloxan-4-yl)-6-methylheptan-1-amine

• ChemBase编号: 119504
• 分子式: C15H31NO
• 平均质量: 241.41274
• 单一同位素质量: 241.24056462
• SMILES: C1(OCCC(C1)C(CCC(C)C)CCN)(C)C
• Canonical SMILES: NCCC(C1CCOC(C1)(C)C)CCC(C)C
• InChI: InChI=1S/C15H31NO/c1-12(2)5-6-13(7-9-16)14-8-10-17-15(3,4)11-14/h12-14H,5-11,16H2,1-4H3
• InChIKey: JTVOKOLBCYUZGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-dimethyloxan-4-yl)-6-methylheptan-1-amine
• IUPAC传统名: 3-(2,2-dimethyloxan-4-yl)-6-methylheptan-1-amine
• 别名: 3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-6-methylheptan-1-amine

登记号

• PubChem SID: 162107630
• PubChem CID: 4352689

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.18859753
• LogD (pH = 7.4): 0.6135349
• Log P: 3.2124074
• 摩尔折射率: 74.4485 cm^3
• 极化性: 29.871563 Å^3
• 极化表面积: 35.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds