N-{2-[(2,2-dimethyloxan-4-yl)amino]ethyl}-2,2-dimethyloxan-4-amine

• ChemBase编号: 122822
• 分子式: C16H32N2O2
• 平均质量: 284.43748
• 单一同位素质量: 284.24637827
• SMILES: C1(OCCC(C1)NCCNC1CC(OCC1)(C)C)(C)C
• Canonical SMILES: CC1(C)OCCC(C1)NCCNC1CCOC(C1)(C)C
• InChI: InChI=1S/C16H32N2O2/c1-15(2)11-13(5-9-19-15)17-7-8-18-14-6-10-20-16(3,4)12-14/h13-14,17-18H,5-12H2,1-4H3
• InChIKey: UOOZLKLXLNLCQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2,2-dimethyloxan-4-yl)amino]ethyl}-2,2-dimethyloxan-4-amine
• IUPAC传统名: N-{2-[(2,2-dimethyloxan-4-yl)amino]ethyl}-2,2-dimethyloxan-4-amine
• 别名: N1,N2-bis(2,2-dimethyltetrahydro-2H-pyran-4-yl)ethane-1,2-diamine

登记号

• PubChem SID: 162217175
• PubChem CID: 42648453

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.1023884
• LogD (pH = 7.4): -1.9384521
• Log P: 0.7593937
• 摩尔折射率: 82.4828 cm^3
• 极化性: 33.179363 Å^3
• 极化表面积: 42.52 Å^2
• 可自由旋转的化学键: 5
• 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