4-({[2-(2,2-dimethyloxan-4-yl)ethyl]amino}methyl)-N,N-dimethylaniline

• ChemBase编号: 197666
• 分子式: C18H30N2O
• 平均质量: 290.4436
• 单一同位素质量: 290.23581359
• SMILES: C1(OCCC(C1)CCNCc1ccc(N(C)C)cc1)(C)C
• Canonical SMILES: CN(c1ccc(cc1)CNCCC1CCOC(C1)(C)C)C
• InChI: InChI=1S/C18H30N2O/c1-18(2)13-15(10-12-21-18)9-11-19-14-16-5-7-17(8-6-16)20(3)4/h5-8,15,19H,9-14H2,1-4H3
• InChIKey: LYNJWUUDXAXRLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[2-(2,2-dimethyloxan-4-yl)ethyl]amino}methyl)-N,N-dimethylaniline
• IUPAC传统名: 4-({[2-(2,2-dimethyloxan-4-yl)ethyl]amino}methyl)-N,N-dimethylaniline

登记号

• PubChem SID: 164253576
• PubChem CID: 2835281

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13662814
• LogD (pH = 7.4): 0.5684035
• Log P: 3.125192
• 摩尔折射率: 90.7631 cm^3
• 极化性: 35.08113 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds