[2-(2,2-dimethyloxan-4-yl)ethyl][(4-methoxyphenyl)methyl]amine hydrochloride

• ChemBase编号: 184693
• 分子式: C17H28ClNO2
• 平均质量: 313.86272
• 单一同位素质量: 313.18085682
• SMILES: C1(OCCC(C1)CCNCc1ccc(cc1)OC)(C)C.Cl
• Canonical SMILES: COc1ccc(cc1)CNCCC1CCOC(C1)(C)C.Cl
• InChI: InChI=1S/C17H27NO2.ClH/c1-17(2)12-14(9-11-20-17)8-10-18-13-15-4-6-16(19-3)7-5-15;/h4-7,14,18H,8-13H2,1-3H3;1H
• InChIKey: IRYCISVBJVPAOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2,2-dimethyloxan-4-yl)ethyl][(4-methoxyphenyl)methyl]amine hydrochloride
• IUPAC传统名: [2-(2,2-dimethyloxan-4-yl)ethyl][(4-methoxyphenyl)methyl]amine hydrochloride

登记号

• PubChem SID: 164240603
• PubChem CID: 2835279

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3506419
• LogD (pH = 7.4): 0.46465936
• Log P: 2.8594768
• 摩尔折射率: 82.7977 cm^3
• 极化性: 32.760147 Å^3
• 极化表面积: 30.49 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

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds