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

• ChemBase编号: 92871
• 分子式: C14H23N3
• 平均质量: 233.35252
• 单一同位素质量: 233.18919775
• SMILES: NCc1ccc(cc1)CN1CCCN(CC1)C
• Canonical SMILES: NCc1ccc(cc1)CN1CCCN(CC1)C
• InChI: InChI=1S/C14H23N3/c1-16-7-2-8-17(10-9-16)12-14-5-3-13(11-15)4-6-14/h3-6H,2,7-12,15H2,1H3
• InChIKey: AQLZGQUKWNQYPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl}methanamine
• IUPAC传统名: {4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl}methanamine
• 别名: 4-[(4-methylperhydro-1,4-diazepin-1-yl)methyl]benzylamine; {4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl}methanamine; 4-[(4-Methylperhydro-1,4-diazepin-1-yl)methyl]benzylamine; 4-[(4-Methyl-1,4-diazepan-1-yl)methyl]benzylamine 95%

登记号

• CAS号: 884507-52-2
• MDL号: MFCD08435915
• PubChem SID: 162079569
• PubChem CID: 18525875

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -5.609892
• LogD (pH = 7.4): -3.1250875
• 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

理化性质

• 疏水性(logP): 1.334

安全信息

• 保存注意事项: Corrosive

产品相关信息

• 纯度: 95%