{3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl}methanamine

• ChemBase编号: 75994
• 分子式: C14H23N3
• 平均质量: 233.35252
• 单一同位素质量: 233.18919775
• SMILES: N1(CCCN(CC1)C)Cc1cccc(c1)CN
• Canonical SMILES: NCc1cccc(c1)CN1CCCN(CC1)C
• InChI: InChI=1S/C14H23N3/c1-16-6-3-7-17(9-8-16)12-14-5-2-4-13(10-14)11-15/h2,4-5,10H,3,6-9,11-12,15H2,1H3
• InChIKey: MSLZRDIUXASDJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl}methanamine
• IUPAC传统名: {3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl}methanamine
• 别名: 3-[(4-methylperhydro-1,4-diazepin-1-yl)methyl]benzylamine; 3-[(4-Methylhomopiperazin-1-yl)methyl]benzylamine, {3-[(4-Methyl-1,4-diazepan-1-yl)methyl]phenyl}methylamine; 3-[(4-Methyl-1,4-diazepan-1-yl)methyl]benzylamine 97%

登记号

• CAS号: 915707-48-1
• MDL号: MFCD09787493
• PubChem SID: 162040912
• PubChem CID: 24229554

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -5.5561733
• LogD (pH = 7.4): -3.0631402
• Log P: 0.94749033
• 摩尔折射率: 73.9896 cm^3
• 极化性: 28.95911 Å^3
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Corrosive

产品相关信息

• 纯度: 95%