(2H3)methyl(3-phenylpropyl)amine

• ChemBase编号: 174117
• 分子式: C10H15N
• 平均质量: 149.2328
• 单一同位素质量: 149.12044949
• SMILES: c1cccc(c1)CCCNC
• Canonical SMILES: CNCCCc1ccccc1
• InChI: InChI=1S/C10H15N/c1-11-9-5-8-10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3
• InChIKey: MLHBZVFOTDJTPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (^2H₃)methyl(3-phenylpropyl)amine
• IUPAC传统名: (^2H₃)methyl(3-phenylpropyl)amine
• 别名: N-(Methyl-d3)benzenepropanamine; (Methyl-d3)(3-phenylpropyl)amine; N-(3-Phenylpropyl)methylamine-d3; N-(Methyl-d3)-N-(3-phenylpropyl)amine; N-(Methyl-d3)-3-phenylpropylamine

登记号

• CAS号: 55469-88-0
• PubChem SID: 164230027
• PubChem CID: 57369754

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.96465075
• LogD (pH = 7.4): -0.45538872
• Log P: 2.2648246
• 摩尔折射率: 48.662 cm^3
• 极化性: 19.212511 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M325692

Labelled Fluoxetine (F597100) impurity.

参考文献

• Kraiczek, S., et al.: Pharmazie, 54, 471 (1999)
• Krzek, J., et al.: J. Pharm .Biomed. Anal., 21, 451 (1999)