[2-(3,5-dimethylphenoxy)ethyl](methyl)amine

• ChemBase编号: 251375
• 分子式: C11H17NO
• 平均质量: 179.25878
• 单一同位素质量: 179.13101417
• SMILES: c1(cc(cc(c1)C)C)OCCNC
• Canonical SMILES: CNCCOc1cc(C)cc(c1)C
• InChI: InChI=1S/C11H17NO/c1-9-6-10(2)8-11(7-9)13-5-4-12-3/h6-8,12H,4-5H2,1-3H3
• InChIKey: RLZQQSQHDIDQOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-dimethylphenoxy)ethyl](methyl)amine
• IUPAC传统名: [2-(3,5-dimethylphenoxy)ethyl](methyl)amine
• 别名: 2-(3,5-dimethylphenoxy)-N-methylethanamine; N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylamine

登记号

• CAS号: 875159-76-5
• MDL号: MFCD07838456
• PubChem SID: 164307285
• PubChem CID: 7131755

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.69746745
• LogD (pH = 7.4): 0.38382035
• Log P: 2.478014
• 摩尔折射率: 55.328 cm^3
• 极化性: 21.604223 Å^3
• 极化表面积: 21.26 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): 2.565

产品相关信息

• 纯度: 95%