{1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methanamine

• ChemBase编号: 308278
• 分子式: C13H20N2
• 平均质量: 204.3113
• 单一同位素质量: 204.16264865
• SMILES: N1(Cc2c(C)cccc2)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C13H20N2/c1-11-4-2-3-5-13(11)10-15-7-6-12(8-14)9-15/h2-5,12H,6-10,14H2,1H3
• InChIKey: UPZHRTDWMNFMBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methanamine
• IUPAC传统名: {1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methanamine
• 别名: 1-[1-(2-methylbenzyl)-3-pyrrolidinyl]methanamine

登记号

• CAS号: 1017417-47-8
• MDL号: MFCD10003769

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -4.4405475
• LogD (pH = 7.4): -2.4118571
• Log P: 1.6968306
• 摩尔折射率: 65.1419 cm^3
• 极化性: 25.519226 Å^3
• 极化表面积: 29.26 Å^2