2-(2-ethyl-2-methyl-4-phenyloxan-4-yl)ethan-1-amine

• ChemBase编号: 191065
• 分子式: C16H25NO
• 平均质量: 247.3758
• 单一同位素质量: 247.19361443
• SMILES: C1(CC(OCC1)(CC)C)(c1ccccc1)CCN
• Canonical SMILES: NCCC1(CCOC(C1)(C)CC)c1ccccc1
• InChI: InChI=1S/C16H25NO/c1-3-15(2)13-16(9-11-17,10-12-18-15)14-7-5-4-6-8-14/h4-8H,3,9-13,17H2,1-2H3
• InChIKey: FHRPULWHPSYQMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-2-methyl-4-phenyloxan-4-yl)ethan-1-amine
• IUPAC传统名: 2-(2-ethyl-2-methyl-4-phenyloxan-4-yl)ethanamine

登记号

• PubChem SID: 164246975
• PubChem CID: 3756559

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.20301732
• LogD (pH = 7.4): 0.33074898
• Log P: 2.816468
• 摩尔折射率: 76.0414 cm^3
• 极化性: 30.190237 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

• 简要说明: 2 Diastereomers
• 分类: Derivatives & analogs of Natural Compounds