N-{3-[2-(aminomethyl)phenoxy]propyl}-N-methylcyclopentanamine

• ChemBase编号: 279438
• 分子式: C16H26N2O
• 平均质量: 262.39044
• 单一同位素质量: 262.20451346
• SMILES: c1(c(OCCCN(C2CCCC2)C)cccc1)CN
• Canonical SMILES: NCc1ccccc1OCCCN(C1CCCC1)C
• InChI: InChI=1S/C16H26N2O/c1-18(15-8-3-4-9-15)11-6-12-19-16-10-5-2-7-14(16)13-17/h2,5,7,10,15H,3-4,6,8-9,11-13,17H2,1H3
• InChIKey: CMKHUSMKCLWWCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(aminomethyl)phenoxy]propyl}-N-methylcyclopentanamine
• IUPAC传统名: N-{3-[2-(aminomethyl)phenoxy]propyl}-N-methylcyclopentanamine
• 别名: N-{3-[2-(aminomethyl)phenoxy]propyl}-N-methylcyclopentanamine

登记号

• MDL号: MFCD12451358
• PubChem SID: 164335348
• PubChem CID: 43266890

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.9935129
• LogD (pH = 7.4): -1.8780645
• Log P: 2.374649
• 摩尔折射率: 80.2923 cm^3
• 极化性: 31.771992 Å^3
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.934

产品相关信息

• 纯度: 95%