N-[(3-nitrophenyl)methyl]cyclopentanamine

• ChemBase编号: 311038
• 分子式: C12H16N2O2
• 平均质量: 220.26764
• 单一同位素质量: 220.12117776
• SMILES: [N+](=O)(c1cc(CNC2CCCC2)ccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)CNC1CCCC1
• InChI: InChI=1S/C12H16N2O2/c15-14(16)12-7-3-4-10(8-12)9-13-11-5-1-2-6-11/h3-4,7-8,11,13H,1-2,5-6,9H2
• InChIKey: QUQQPZINNSKFTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-nitrophenyl)methyl]cyclopentanamine
• IUPAC传统名: N-[(3-nitrophenyl)methyl]cyclopentanamine
• 别名: N-(3-nitrobenzyl)cyclopentanamine

登记号

• CAS号: 355382-02-4
• MDL号: MFCD01135391

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.34826294
• LogD (pH = 7.4): 0.7381371
• Log P: 2.8262806
• 摩尔折射率: 62.0397 cm^3
• 极化性: 24.025614 Å^3
• 极化表面积: 55.17 Å^2