2-({[4-(dimethylamino)phenyl]methyl}amino)-3-methylbutanoic acid

• ChemBase编号: 120113
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: N(C(C(=O)O)C(C)C)Cc1ccc(N(C)C)cc1
• Canonical SMILES: CC(C(C(=O)O)NCc1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C14H22N2O2/c1-10(2)13(14(17)18)15-9-11-5-7-12(8-6-11)16(3)4/h5-8,10,13,15H,9H2,1-4H3,(H,17,18)
• InChIKey: VBDCDGBSYXBTGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[4-(dimethylamino)phenyl]methyl}amino)-3-methylbutanoic acid
• IUPAC传统名: 2-({[4-(dimethylamino)phenyl]methyl}amino)-3-methylbutanoic acid
• 别名: 2-((4-(dimethylamino)benzyl)amino)-3-methylbutanoic acid

登记号

• PubChem SID: 162214466
• PubChem CID: 51051717

理论计算性质

• Acid pKa: 1.9086833
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.061770972
• LogD (pH = 7.4): 0.10143951
• Log P: 0.100964256
• 摩尔折射率: 73.3087 cm^3
• 极化性: 28.231733 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true