{[5-(3-methylphenyl)thiophen-2-yl]methyl}(propan-2-yl)amine hydrochloride

• ChemBase编号: 266611
• 分子式: C15H20ClNS
• 平均质量: 281.844
• 单一同位素质量: 281.10049833
• SMILES: c1(sc(cc1)CNC(C)C)c1cc(ccc1)C.Cl
• Canonical SMILES: CC(NCc1ccc(s1)c1cccc(c1)C)C.Cl
• InChI: InChI=1S/C15H19NS.ClH/c1-11(2)16-10-14-7-8-15(17-14)13-6-4-5-12(3)9-13;/h4-9,11,16H,10H2,1-3H3;1H
• InChIKey: FPTVHFQKZPEOQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(3-methylphenyl)thiophen-2-yl]methyl}(propan-2-yl)amine hydrochloride
• IUPAC传统名: isopropyl({[5-(3-methylphenyl)thiophen-2-yl]methyl})amine hydrochloride
• 别名: {[5-(3-methylphenyl)thiophen-2-yl]methyl}(propan-2-yl)amine hydrochloride

登记号

• MDL号: MFCD15209707
• PubChem SID: 164322521
• PubChem CID: 47002755

理论计算性质

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.1987963
• LogD (pH = 7.4): 2.2749186
• Log P: 4.3752117
• 摩尔折射率: 75.3248 cm^3
• 极化性: 30.681437 Å^3
• 极化表面积: 12.03 Å^2

分子性质

理化性质

• 熔点: 197 - 199°C
• 疏水性(logP): 4.591

产品相关信息

• 纯度: 95%