[2-(2,3-dimethylphenoxy)ethyl][2-(pyrrolidin-1-yl)ethyl]amine

• ChemBase编号: 549527
• 分子式: C16H26N2O
• 平均质量: 262.39044
• 单一同位素质量: 262.20451346
• SMILES: c1(c(OCCNCCN2CCCC2)cccc1C)C
• Canonical SMILES: Cc1c(OCCNCCN2CCCC2)cccc1C
• InChI: InChI=1S/C16H26N2O/c1-14-6-5-7-16(15(14)2)19-13-9-17-8-12-18-10-3-4-11-18/h5-7,17H,3-4,8-13H2,1-2H3
• InChIKey: VPXNBCHLXYFWKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2,3-dimethylphenoxy)ethyl][2-(pyrrolidin-1-yl)ethyl]amine
• IUPAC传统名: [2-(2,3-dimethylphenoxy)ethyl][2-(pyrrolidin-1-yl)ethyl]amine
• 别名: 2-(2,3-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)ethanamine

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.4477253
• LogD (pH = 7.4): 0.9000928
• Log P: 2.9024558
• 摩尔折射率: 80.8881 cm^3
• 极化性: 31.618101 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 3.64
• LOG S: -3.22
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3