[3-bromo-3-(4-methylphenyl)prop-2-en-1-yl]dimethylamine hydrobromide

• ChemBase编号: 83489
• 分子式: C12H17Br2N
• 平均质量: 335.07808
• 单一同位素质量: 332.97277355
• SMILES: Br/C(=C\CN(C)C)/c1ccc(cc1)C.Br
• Canonical SMILES: CN(C/C=C(/c1ccc(cc1)C)\Br)C.Br
• InChI: InChI=1S/C12H16BrN.BrH/c1-10-4-6-11(7-5-10)12(13)8-9-14(2)3;/h4-8H,9H2,1-3H3;1H
• InChIKey: OIXIMHNCXUQFGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-bromo-3-(4-methylphenyl)prop-2-en-1-yl]dimethylamine hydrobromide
• IUPAC传统名: [3-bromo-3-(4-methylphenyl)prop-2-en-1-yl]dimethylamine hydrobromide
• 别名: N-[3-bromo-3-(4-methylphenyl)allyl]-N,N-dimethylamine hydrobromide

登记号

• MDL号: MFCD00100913
• PubChem SID: 162070607
• PubChem CID: 5709216

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.8462417
• LogD (pH = 7.4): 3.21088
• Log P: 3.3567507
• 摩尔折射率: 67.4947 cm^3
• 极化性: 25.242348 Å^3
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true