2-(2,5-dimethoxy-4-methylphenyl)cyclopropan-1-amine

• ChemBase编号: 125441
• 分子式: C12H17NO2
• 平均质量: 207.26888
• 单一同位素质量: 207.12592879
• SMILES: O(c1c(cc(OC)c(c1)C1CC1N)C)C
• Canonical SMILES: COc1cc(C)c(cc1C1CC1N)OC
• InChI: InChI=1S/C12H17NO2/c1-7-4-12(15-3)9(6-11(7)14-2)8-5-10(8)13/h4,6,8,10H,5,13H2,1-3H3
• InChIKey: HYVPPECPQRBJEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxy-4-methylphenyl)cyclopropan-1-amine
• IUPAC传统名: 2-(2,5-dimethoxy-4-methylphenyl)cyclopropan-1-amine
• 别名: 4-Methyl-2,5-methoxyphenylcyclopropylamine

登记号

• CAS号: 69854-49-5
• PubChem SID: 162219791
• PubChem CID: 3017965
• CHEMBL: 13530
• Chemspider ID: 2285590
• 维基百科标题: 4-Methyl-2,5-methoxyphenylcyclopropylamine

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4559083
• LogD (pH = 7.4): -0.55868363
• Log P: 1.5369613
• 摩尔折射率: 59.6642 cm^3
• 极化性: 23.369947 Å^3
• 极化表面积: 44.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true