2-(4-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenyl)ethan-1-amine

• ChemBase编号: 411690
• 分子式: C15H20N2S
• 平均质量: 260.3977
• 单一同位素质量: 260.13471965
• SMILES: c1(cscc1)CN(Cc1ccc(cc1)CCN)C
• Canonical SMILES: NCCc1ccc(cc1)CN(Cc1cscc1)C
• InChI: InChI=1S/C15H20N2S/c1-17(11-15-7-9-18-12-15)10-14-4-2-13(3-5-14)6-8-16/h2-5,7,9,12H,6,8,10-11,16H2,1H3
• InChIKey: GYICTPLKQAMYFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenyl)ethan-1-amine
• IUPAC传统名: 2-(4-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenyl)ethanamine
• 别名: 2-(4-{[methyl(3-thienylmethyl)amino]methyl}phenyl)ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.9682612
• LogD (pH = 7.4): -0.49595273
• Log P: 2.8339872
• 摩尔折射率: 79.5475 cm^3
• 极化性: 30.773983 Å^3
• 极化表面积: 29.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.46
• 极化表面积: 29.26 Å^2
• 可自由旋转的化学键: 6