N-[2-(2-chloro-6-methylphenoxy)ethyl]cyclopentanamine

• ChemBase编号: 440896
• 分子式: C14H20ClNO
• 平均质量: 253.7677
• 单一同位素质量: 253.12334195
• SMILES: c1(c(Cl)cccc1C)OCCNC1CCCC1
• Canonical SMILES: Cc1cccc(c1OCCNC1CCCC1)Cl
• InChI: InChI=1S/C14H20ClNO/c1-11-5-4-8-13(15)14(11)17-10-9-16-12-6-2-3-7-12/h4-5,8,12,16H,2-3,6-7,9-10H2,1H3
• InChIKey: SYWRXRIZGMQPSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chloro-6-methylphenoxy)ethyl]cyclopentanamine
• IUPAC传统名: N-[2-(2-chloro-6-methylphenoxy)ethyl]cyclopentanamine
• 别名: N-[2-(2-chloro-6-methylphenoxy)ethyl]cyclopentanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7153266
• LogD (pH = 7.4): 1.5532819
• Log P: 3.9233391
• 摩尔折射率: 71.5048 cm^3
• 极化性: 28.339659 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.16
• LOG S: -3.6
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 5