{4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl}methanamine

• ChemBase编号: 256595
• 分子式: C14H22N2O
• 平均质量: 234.33728
• 单一同位素质量: 234.17321333
• SMILES: N1(CC(OC(C1)C)C)Cc1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)CN1CC(C)OC(C1)C
• InChI: InChI=1S/C14H22N2O/c1-11-8-16(9-12(2)17-11)10-14-5-3-13(7-15)4-6-14/h3-6,11-12H,7-10,15H2,1-2H3
• InChIKey: PJSHESVXOXQVEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl}methanamine
• IUPAC传统名: {4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl}methanamine
• 别名: 1-{4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl}methanamine

登记号

• MDL号: MFCD08444578
• PubChem SID: 164312505
• PubChem CID: 16228060

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4157858
• LogD (pH = 7.4): -0.8028162
• Log P: 1.6550606
• 摩尔折射率: 70.9862 cm^3
• 极化性: 28.0924 Å^3
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.879

产品相关信息

• 纯度: 95%