tert-butyl N-[4-(aminomethyl)-2-methylphenyl]-N-cyclopropylcarbamate

• ChemBase编号: 278163
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: C(=O)(N(c1c(cc(cc1)CN)C)C1CC1)OC(C)(C)C
• Canonical SMILES: NCc1ccc(c(c1)C)N(C(=O)OC(C)(C)C)C1CC1
• InChI: InChI=1S/C16H24N2O2/c1-11-9-12(10-17)5-8-14(11)18(13-6-7-13)15(19)20-16(2,3)4/h5,8-9,13H,6-7,10,17H2,1-4H3
• InChIKey: IEHKQZSPIVSKKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[4-(aminomethyl)-2-methylphenyl]-N-cyclopropylcarbamate
• IUPAC传统名: tert-butyl N-[4-(aminomethyl)-2-methylphenyl]-N-cyclopropylcarbamate
• 别名: tert-butyl N-[4-(aminomethyl)-2-methylphenyl]-N-cyclopropylcarbamate

登记号

• MDL号: MFCD19982517
• PubChem SID: 164334073
• PubChem CID: 54594840

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13488193
• LogD (pH = 7.4): 0.80422413
• Log P: 2.8530273
• 摩尔折射率: 80.1919 cm^3
• 极化性: 31.34532 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.799

产品相关信息

• 纯度: 95%