3-chloro-2-methyl-N-{[4-(3-methylbutoxy)phenyl]methyl}aniline

• ChemBase编号: 28965
• 分子式: C19H24ClNO
• 平均质量: 317.85296
• 单一同位素质量: 317.15464207
• SMILES: c1(c(NCc2ccc(cc2)OCCC(C)C)cccc1Cl)C
• Canonical SMILES: CC(CCOc1ccc(cc1)CNc1cccc(c1C)Cl)C
• InChI: InChI=1S/C19H24ClNO/c1-14(2)11-12-22-17-9-7-16(8-10-17)13-21-19-6-4-5-18(20)15(19)3/h4-10,14,21H,11-13H2,1-3H3
• InChIKey: WMCWGSBZDVGXLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-2-methyl-N-{[4-(3-methylbutoxy)phenyl]methyl}aniline
• IUPAC传统名: 3-chloro-2-methyl-N-{[4-(3-methylbutoxy)phenyl]methyl}aniline
• 别名: 3-Chloro-N-[4-(isopentyloxy)benzyl]-2-methylaniline

登记号

• MDL号: MFCD10687629
• PubChem SID: 160992272
• PubChem CID: 28308126

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.7375026
• LogD (pH = 7.4): 5.7411633
• Log P: 5.74121
• 摩尔折射率: 95.5958 cm^3
• 极化性: 36.42067 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false