{2-[(2,2-dimethyloxan-4-yl)amino]ethyl}[(4-methoxyphenyl)methyl]amine

• ChemBase编号: 220580
• 分子式: C17H28N2O2
• 平均质量: 292.41642
• 单一同位素质量: 292.21507815
• SMILES: C1(OCCC(C1)NCCNCc1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)CNCCNC1CCOC(C1)(C)C
• InChI: InChI=1S/C17H28N2O2/c1-17(2)12-15(8-11-21-17)19-10-9-18-13-14-4-6-16(20-3)7-5-14/h4-7,15,18-19H,8-13H2,1-3H3
• InChIKey: AYCLXTMVMKDGHX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276490
• PubChem CID: 42648620

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6110015
• LogD (pH = 7.4): -0.68834734
• Log P: 1.6678578
• 摩尔折射率: 86.0261 cm^3
• 极化性: 34.284107 Å^3
• 极化表面积: 42.52 Å^2
• 可自由旋转的化学键: 7
• 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