4-(4-methyl-4,5-dihydro-1H-imidazol-2-yl)aniline

• ChemBase编号: 89015
• 分子式: C10H13N3
• 平均质量: 175.23032
• 单一同位素质量: 175.11094743
• SMILES: N1=C(c2ccc(cc2)N)NCC1C
• Canonical SMILES: CC1CNC(=N1)c1ccc(cc1)N
• InChI: InChI=1S/C10H13N3/c1-7-6-12-10(13-7)8-2-4-9(11)5-3-8/h2-5,7H,6,11H2,1H3,(H,12,13)
• InChIKey: KLKKLKAARKRYCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-4,5-dihydro-1H-imidazol-2-yl)aniline
• IUPAC传统名: 4-(4-methyl-4,5-dihydro-1H-imidazol-2-yl)aniline
• 别名: 4-(4,5-Dihydro-4-methyl-1H-imidazol-2-yl)phenylamine

登记号

• MDL号: MFCD07776877
• PubChem SID: 162075901
• PubChem CID: 44119427

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6030465
• LogD (pH = 7.4): -1.4799538
• Log P: 0.8111239
• 摩尔折射率: 54.1371 cm^3
• 极化性: 19.9565 Å^3
• 极化表面积: 50.41 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true