[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methanamine

• ChemBase编号: 263300
• 分子式: C14H21NO2
• 平均质量: 235.32204
• 单一同位素质量: 235.15722892
• SMILES: c1(C2(CN)CCOCC2)c(ccc(c1)C)OC
• Canonical SMILES: NCC1(CCOCC1)c1cc(C)ccc1OC
• InChI: InChI=1S/C14H21NO2/c1-11-3-4-13(16-2)12(9-11)14(10-15)5-7-17-8-6-14/h3-4,9H,5-8,10,15H2,1-2H3
• InChIKey: IGCCIDMLRGNVFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(2-methoxy-5-methylphenyl)oxan-4-yl]methanamine
• IUPAC传统名: [4-(2-methoxy-5-methylphenyl)oxan-4-yl]methanamine
• 别名: [4-(2-methoxy-5-methylphenyl)oxan-4-yl]methanamine

登记号

• MDL号: MFCD10692698
• PubChem SID: 164319210
• PubChem CID: 43119069

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3143194
• LogD (pH = 7.4): -0.3046766
• Log P: 1.663883
• 摩尔折射率: 69.2098 cm^3
• 极化性: 27.071243 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

分子性质

理化性质

• 疏水性(logP): 1.563

产品相关信息

• 纯度: 95%