1-methyl-1-[(3-methylphenyl)methyl]guanidine

• ChemBase编号: 307464
• 分子式: C10H15N3
• 平均质量: 177.2462
• 单一同位素质量: 177.1265975
• SMILES: C(=N)(N(Cc1cc(ccc1)C)C)N
• Canonical SMILES: Cc1cccc(c1)CN(C(=N)N)C
• InChI: InChI=1S/C10H15N3/c1-8-4-3-5-9(6-8)7-13(2)10(11)12/h3-6H,7H2,1-2H3,(H3,11,12)
• InChIKey: PDENMHYOJXECID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1-[(3-methylphenyl)methyl]guanidine
• IUPAC传统名: 1-methyl-1-[(3-methylphenyl)methyl]guanidine
• 别名: N-methyl-N-(3-methylbenzyl)guanidine

登记号

• MDL号: MFCD08060006

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.87480724
• LogD (pH = 7.4): -0.87396985
• Log P: 1.540641
• 摩尔折射率: 65.5819 cm^3
• 极化性: 20.617764 Å^3
• 极化表面积: 53.11 Å^2