[(2-methylphenyl)methyl](2-methylpropyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 686079
• 分子式: C18H24N2
• 平均质量: 268.39656
• 单一同位素质量: 268.19394878
• SMILES: N(Cc1c(C)cccc1)(Cc1ccncc1)CC(C)C
• Canonical SMILES: CC(CN(Cc1ccccc1C)Cc1ccncc1)C
• InChI: InChI=1S/C18H24N2/c1-15(2)12-20(13-17-8-10-19-11-9-17)14-18-7-5-4-6-16(18)3/h4-11,15H,12-14H2,1-3H3
• InChIKey: NGVXZGIYWLHWII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methylphenyl)methyl](2-methylpropyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(2-methylphenyl)methyl](2-methylpropyl)(pyridin-4-ylmethyl)amine
• 别名: 2-methyl-N-(2-methylbenzyl)-N-(pyridin-4-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.88207895
• LogD (pH = 7.4): 2.3641083
• Log P: 4.1791677
• 摩尔折射率: 85.8418 cm^3
• 极化性: 33.439686 Å^3
• 极化表面积: 16.13 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: 0
• Log P: 4.15
• LOG S: -2.4
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 6