3,4-dimethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}aniline

• ChemBase编号: 244655
• 分子式: C18H21NO
• 平均质量: 267.36544
• 单一同位素质量: 267.1623143
• SMILES: c1(CNc2cc(c(cc2)C)C)c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1CNc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H21NO/c1-4-11-20-18-8-6-5-7-16(18)13-19-17-10-9-14(2)15(3)12-17/h4-10,12,19H,1,11,13H2,2-3H3
• InChIKey: YLOCTCWBOBPITL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}aniline
• IUPAC传统名: 3,4-dimethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}aniline
• 别名: N-[2-(allyloxy)benzyl]-N-(3,4-dimethylphenyl)amine

登记号

• MDL号: MFCD04574242
• PubChem SID: 164300565
• PubChem CID: 4961794

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7405324
• LogD (pH = 7.4): 4.770522
• Log P: 4.7709184
• 摩尔折射率: 86.5727 cm^3
• 极化性: 32.44449 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.73

产品相关信息

• 纯度: 95%