tert-butyl N-{[3-(aminomethyl)phenyl]methyl}-N-methylcarbamate

• ChemBase编号: 289449
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: O=C(OC(C)(C)C)N(Cc1cccc(CN)c1)C
• Canonical SMILES: NCc1cccc(c1)CN(C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C14H22N2O2/c1-14(2,3)18-13(17)16(4)10-12-7-5-6-11(8-12)9-15/h5-8H,9-10,15H2,1-4H3
• InChIKey: NSWMUHXPUGRFPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-{[3-(aminomethyl)phenyl]methyl}-N-methylcarbamate
• IUPAC传统名: tert-butyl N-{[3-(aminomethyl)phenyl]methyl}-N-methylcarbamate
• 别名: tert-Butyl 3-(aminomethyl)benzyl(methyl)carbamate; (3-Aminomethyl-benzyl)-methyl-carbamic acid tert-butyl ester

登记号

• CAS号: 954238-64-3
• MDL号: MFCD08689908
• PubChem SID: 180674980
• PubChem CID: 43248619

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0454342
• LogD (pH = 7.4): -0.091290876
• Log P: 1.9405562
• 摩尔折射率: 72.7745 cm^3
• 极化性: 28.479498 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

产品相关信息

• 纯度: 95+%; 96%