2-(2,2-dimethyl-4-phenyloxan-4-yl)ethan-1-amine

• ChemBase编号: 16477
• 分子式: C15H23NO
• 平均质量: 233.34922
• 单一同位素质量: 233.17796436
• SMILES: C1(c2ccccc2)(CC(OCC1)(C)C)CCN
• Canonical SMILES: NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C15H23NO/c1-14(2)12-15(8-10-16,9-11-17-14)13-6-4-3-5-7-13/h3-7H,8-12,16H2,1-2H3
• InChIKey: YZLPLFKCBAIVRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethyl-4-phenyloxan-4-yl)ethan-1-amine
• IUPAC传统名: 2-(2,2-dimethyl-4-phenyloxan-4-yl)ethanamine
• 别名: 2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethanamine; 2-(2,2-Dimethyl-4-phenyl-tetrahydro-pyran-4-yl)-ethylamine

登记号

• CAS号: 126317-99-5
• MDL号: MFCD01002968
• PubChem SID: 160979784
• PubChem CID: 2877762

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.72553974
• LogD (pH = 7.4): -0.19177344
• Log P: 2.2939458
• 摩尔折射率: 71.5174 cm^3
• 极化性: 28.343939 Å^3
• 极化表面积: 35.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false