({4-[1-(dimethylamino)ethyl]phenyl}methyl)({2-[(dimethylamino)methyl]phenyl}methyl)methylamine

• ChemBase编号: 406944
• 分子式: C22H33N3
• 平均质量: 339.51752
• 单一同位素质量: 339.26744807
• SMILES: c1(c(CN(C)C)cccc1)CN(Cc1ccc(C(N(C)C)C)cc1)C
• Canonical SMILES: CN(Cc1ccccc1CN(C)C)Cc1ccc(cc1)C(N(C)C)C
• InChI: InChI=1S/C22H33N3/c1-18(24(4)5)20-13-11-19(12-14-20)15-25(6)17-22-10-8-7-9-21(22)16-23(2)3/h7-14,18H,15-17H2,1-6H3
• InChIKey: LTEYKKQVMWWNRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[1-(dimethylamino)ethyl]phenyl}methyl)({2-[(dimethylamino)methyl]phenyl}methyl)methylamine
• IUPAC传统名: ({4-[1-(dimethylamino)ethyl]phenyl}methyl)({2-[(dimethylamino)methyl]phenyl}methyl)methylamine
• 别名: 1-(4-{[{2-[(dimethylamino)methyl]benzyl}(methyl)amino]methyl}phenyl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -5.270632
• LogD (pH = 7.4): -0.40728515
• Log P: 3.9384842
• 摩尔折射率: 110.7175 cm^3
• 极化性: 43.031048 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.89
• LOG S: -3.99
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 8