{4-methyl-2-[(2-methylbutan-2-yl)oxy]phenyl}methanamine

• ChemBase编号: 236660
• 分子式: C13H21NO
• 平均质量: 207.31194
• 单一同位素质量: 207.1623143
• SMILES: c1(c(ccc(c1)C)CN)OC(CC)(C)C
• Canonical SMILES: CCC(Oc1cc(C)ccc1CN)(C)C
• InChI: InChI=1S/C13H21NO/c1-5-13(3,4)15-12-8-10(2)6-7-11(12)9-14/h6-8H,5,9,14H2,1-4H3
• InChIKey: CYERVTHTFPWIMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-methyl-2-[(2-methylbutan-2-yl)oxy]phenyl}methanamine
• IUPAC传统名: {4-methyl-2-[(2-methylbutan-2-yl)oxy]phenyl}methanamine
• 别名: {4-methyl-2-[(2-methylbutan-2-yl)oxy]phenyl}methanamine

登记号

• MDL号: MFCD16704901
• PubChem SID: 164292570
• PubChem CID: 62307306

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.12642868
• LogD (pH = 7.4): 1.4395804
• Log P: 3.0312464
• 摩尔折射率: 64.3654 cm^3
• 极化性: 25.371641 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

理化性质

• 疏水性(logP): 3.278

产品相关信息

• 纯度: 95%