[2-amino-1-(3,4,5-trimethoxyphenyl)ethyl]dimethylamine

• ChemBase编号: 122932
• 分子式: C13H22N2O3
• 平均质量: 254.32538
• 单一同位素质量: 254.16304257
• SMILES: c1(cc(c(c(c1)OC)OC)OC)C(N(C)C)CN
• Canonical SMILES: NCC(c1cc(OC)c(c(c1)OC)OC)N(C)C
• InChI: InChI=1S/C13H22N2O3/c1-15(2)10(8-14)9-6-11(16-3)13(18-5)12(7-9)17-4/h6-7,10H,8,14H2,1-5H3
• InChIKey: VNKKIJXJEPUFJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-amino-1-(3,4,5-trimethoxyphenyl)ethyl]dimethylamine
• IUPAC传统名: [2-amino-1-(3,4,5-trimethoxyphenyl)ethyl]dimethylamine
• 别名: N1,N1-dimethyl-1-(3,4,5-trimethoxyphenyl)ethane-1,2-diamine

登记号

• PubChem SID: 162217285
• PubChem CID: 377564

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9356906
• LogD (pH = 7.4): -0.92817837
• Log P: 0.70441204
• 摩尔折射率: 71.6103 cm^3
• 极化性: 28.297495 Å^3
• 极化表面积: 56.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true