(2H3)methyl(naphthalen-1-ylmethyl)amine

• ChemBase编号: 173941
• 分子式: C12H13N
• 平均质量: 171.23832
• 单一同位素质量: 171.10479942
• SMILES: c12c(cccc1CNC)cccc2
• Canonical SMILES: CNCc1cccc2c1cccc2
• InChI: InChI=1S/C12H13N/c1-13-9-11-7-4-6-10-5-2-3-8-12(10)11/h2-8,13H,9H2,1H3
• InChIKey: MQRIUFVBEVFILS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (^2H₃)methyl(naphthalen-1-ylmethyl)amine
• IUPAC传统名: (^2H₃)methyl(naphthalen-1-ylmethyl)amine
• 别名: N-Methyl-1-naphthalenemethanamine; [(Naphthalen-1-yl)methyl]methylamine; N-Methyl-N-[(naphthalen-1-yl)methyl]amine; N-Methyl-N-[(1-naphthyl)methyl]amine; 1-Methylaminomethylnaphthalene; NSC 129392; Methyl-1-naphthalenemethylamine-d3

登记号

• PubChem SID: 164229851
• PubChem CID: 45039837

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.6959602
• LogD (pH = 7.4): 0.034333013
• Log P: 2.5210714
• 摩尔折射率: 55.7562 cm^3
• 极化性: 23.243221 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: Yellow Oil

详细说明

Toronto Research Chemicals - M320562

Used for the preparation of allylamine derivatives as agrochemical microbicides.

参考文献

• Gokhale, V., et al.: J. Med. Chem., 42, 5348 (1999)