[(3-methylthiophen-2-yl)methyl][3-(morpholin-4-yl)propyl]amine hydrochloride

• ChemBase编号: 13318
• 分子式: C13H23ClN2OS
• 平均质量: 290.85252
• 单一同位素质量: 290.12196205
• SMILES: c1c(c(sc1)CNCCCN1CCOCC1)C.Cl
• Canonical SMILES: Cc1ccsc1CNCCCN1CCOCC1.Cl
• InChI: InChI=1S/C13H22N2OS.ClH/c1-12-3-10-17-13(12)11-14-4-2-5-15-6-8-16-9-7-15;/h3,10,14H,2,4-9,11H2,1H3;1H
• InChIKey: SPMKMGASOUKQPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methylthiophen-2-yl)methyl][3-(morpholin-4-yl)propyl]amine hydrochloride
• IUPAC传统名: [(3-methylthiophen-2-yl)methyl][3-(morpholin-4-yl)propyl]amine hydrochloride
• 别名: (3-Methyl-thiophen-2-ylmethyl)-(3-morpholin-4-yl-propyl)-amine hydrochloride

登记号

• MDL号: MFCD06801118
• PubChem SID: 160976625
• PubChem CID: 45074840

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.039912
• LogD (pH = 7.4): -0.3723762
• Log P: 1.8180013
• 摩尔折射率: 73.1961 cm^3
• 极化性: 28.481447 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false