[(3,4-dimethoxyphenyl)methyl](methyl)[(1-methylcyclopropyl)methyl]amine

• ChemBase编号: 713748
• 分子式: C15H23NO2
• 平均质量: 249.34862
• 单一同位素质量: 249.17287898
• SMILES: C1(CC1)(CN(Cc1cc(c(cc1)OC)OC)C)C
• Canonical SMILES: COc1cc(ccc1OC)CN(CC1(C)CC1)C
• InChI: InChI=1S/C15H23NO2/c1-15(7-8-15)11-16(2)10-12-5-6-13(17-3)14(9-12)18-4/h5-6,9H,7-8,10-11H2,1-4H3
• InChIKey: METXOXWHDJFVDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,4-dimethoxyphenyl)methyl](methyl)[(1-methylcyclopropyl)methyl]amine
• IUPAC传统名: [(3,4-dimethoxyphenyl)methyl](methyl)[(1-methylcyclopropyl)methyl]amine
• 别名: (3,4-dimethoxybenzyl)methyl[(1-methylcyclopropyl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.47776663
• LogD (pH = 7.4): 1.080393
• Log P: 2.757878
• 摩尔折射率: 73.8672 cm^3
• 极化性: 29.055437 Å^3
• 极化表面积: 21.7 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: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -1.38
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 4