N-{[1-(3,5-dimethylphenyl)cyclopropyl]methyl}cyclopropanamine hydrochloride

• ChemBase编号: 285395
• 分子式: C15H22ClN
• 平均质量: 251.79488
• 单一同位素质量: 251.14407739
• SMILES: C1(c2cc(cc(c2)C)C)(CC1)CNC1CC1.Cl
• Canonical SMILES: Cc1cc(cc(c1)C)C1(CC1)CNC1CC1.Cl
• InChI: InChI=1S/C15H21N.ClH/c1-11-7-12(2)9-13(8-11)15(5-6-15)10-16-14-3-4-14;/h7-9,14,16H,3-6,10H2,1-2H3;1H
• InChIKey: CUDFQLNTNVYNRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3,5-dimethylphenyl)cyclopropyl]methyl}cyclopropanamine hydrochloride
• IUPAC传统名: N-{[1-(3,5-dimethylphenyl)cyclopropyl]methyl}cyclopropanamine hydrochloride
• 别名: N-{[1-(3,5-dimethylphenyl)cyclopropyl]methyl}cyclopropanamine hydrochloride

登记号

• MDL号: MFCD20731252
• PubChem SID: 180670926
• PubChem CID: 56828154

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.38388166
• LogD (pH = 7.4): 1.2216614
• Log P: 3.5919108
• 摩尔折射率: 68.4221 cm^3
• 极化性: 26.791468 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

分子性质

理化性质

• 疏水性(logP): 3.595

产品相关信息

• 纯度: 95%