(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methanamine

• ChemBase编号: 306475
• 分子式: C11H15NO
• 平均质量: 177.2429
• 单一同位素质量: 177.11536411
• SMILES: O1c2c(CC1(C)C)cc(cc2)CN
• Canonical SMILES: NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C11H15NO/c1-11(2)6-9-5-8(7-12)3-4-10(9)13-11/h3-5H,6-7,12H2,1-2H3
• InChIKey: TVVYGQVELAATAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methanamine
• IUPAC传统名: (2,2-dimethyl-3H-1-benzofuran-5-yl)methanamine
• 别名: 1-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methanamine

登记号

• MDL号: MFCD09971144

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.3116593
• LogD (pH = 7.4): -0.39000306
• Log P: 1.6783832
• 摩尔折射率: 53.3612 cm^3
• 极化性: 20.938698 Å^3
• 极化表面积: 35.25 Å^2