2-[2-ethyl-2-methyl-4-(propan-2-yl)oxan-4-yl]ethan-1-amine

• ChemBase编号: 202599
• 分子式: C13H27NO
• 平均质量: 213.35958
• 单一同位素质量: 213.20926449
• SMILES: C1(CC(OCC1)(CC)C)(C(C)C)CCN
• Canonical SMILES: NCCC1(CCOC(C1)(C)CC)C(C)C
• InChI: InChI=1S/C13H27NO/c1-5-12(4)10-13(6-8-14,11(2)3)7-9-15-12/h11H,5-10,14H2,1-4H3
• InChIKey: IEYBMVZVJJBDIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-ethyl-2-methyl-4-(propan-2-yl)oxan-4-yl]ethan-1-amine
• IUPAC传统名: 2-(2-ethyl-4-isopropyl-2-methyloxan-4-yl)ethanamine

登记号

• PubChem SID: 164258509
• PubChem CID: 4371711

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.60938025
• LogD (pH = 7.4): -0.17936043
• Log P: 2.4142518
• 摩尔折射率: 65.096 cm^3
• 极化性: 26.180021 Å^3
• 极化表面积: 35.25 Å^2
• 可自由旋转的化学键: 4
• 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