[(4-methylphenyl)methyl](prop-2-yn-1-yl)amine hydrochloride

• ChemBase编号: 264229
• 分子式: C11H14ClN
• 平均质量: 195.68856
• 单一同位素质量: 195.08147713
• SMILES: C(#C)CNCc1ccc(cc1)C.Cl
• Canonical SMILES: C#CCNCc1ccc(cc1)C.Cl
• InChI: InChI=1S/C11H13N.ClH/c1-3-8-12-9-11-6-4-10(2)5-7-11;/h1,4-7,12H,8-9H2,2H3;1H
• InChIKey: IMVZBSOJEOUBEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methylphenyl)methyl](prop-2-yn-1-yl)amine hydrochloride
• IUPAC传统名: [(4-methylphenyl)methyl](prop-2-yn-1-yl)amine hydrochloride
• 别名: [(4-methylphenyl)methyl](prop-2-yn-1-yl)amine hydrochloride

登记号

• MDL号: MFCD07170618
• PubChem SID: 164320139
• PubChem CID: 17332569

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.5919444
• LogD (pH = 7.4): 1.049652
• Log P: 2.2730992
• 摩尔折射率: 51.9274 cm^3
• 极化性: 19.944641 Å^3
• 极化表面积: 12.03 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

• 熔点: 197 - 199°C
• 疏水性(logP): 2.609

产品相关信息

• 纯度: 95%