1-(aminomethyl)-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide

• ChemBase编号: 285475
• 分子式: C15H22N2O
• 平均质量: 246.34798
• 单一同位素质量: 246.17321333
• SMILES: C(=O)(C1(CN)CCCC1)Nc1cc(c(cc1)C)C
• Canonical SMILES: NCC1(CCCC1)C(=O)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C15H22N2O/c1-11-5-6-13(9-12(11)2)17-14(18)15(10-16)7-3-4-8-15/h5-6,9H,3-4,7-8,10,16H2,1-2H3,(H,17,18)
• InChIKey: XLYRKCLFVNYICA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(aminomethyl)-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide
• IUPAC传统名: 1-(aminomethyl)-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide
• 别名: 1-(aminomethyl)-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide

登记号

• MDL号: MFCD16541442
• PubChem SID: 180671006
• PubChem CID: 61830027

理论计算性质

• Acid pKa: 14.169746
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.13351253
• LogD (pH = 7.4): 1.3280816
• Log P: 3.0750937
• 摩尔折射率: 75.5378 cm^3
• 极化性: 28.749792 Å^3
• 极化表面积: 55.12 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

• 熔点: 113 - 115°C
• 疏水性(logP): 3.006

产品相关信息

• 纯度: 95%