{4-[(2,4,5-trimethylphenyl)methyl]morpholin-2-yl}methanamine

• ChemBase编号: 517106
• 分子式: C15H24N2O
• 平均质量: 248.36386
• 单一同位素质量: 248.1888634
• SMILES: c1(cc(c(cc1C)C)C)CN1CC(OCC1)CN
• Canonical SMILES: NCC1OCCN(C1)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C15H24N2O/c1-11-6-13(3)14(7-12(11)2)9-17-4-5-18-15(8-16)10-17/h6-7,15H,4-5,8-10,16H2,1-3H3
• InChIKey: YYFLMDNMQBCXNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2,4,5-trimethylphenyl)methyl]morpholin-2-yl}methanamine
• IUPAC传统名: {4-[(2,4,5-trimethylphenyl)methyl]morpholin-2-yl}methanamine
• 别名: 1-[4-(2,4,5-trimethylbenzyl)morpholin-2-yl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5967796
• LogD (pH = 7.4): 0.42616004
• Log P: 2.4991896
• 摩尔折射率: 76.4188 cm^3
• 极化性: 29.703966 Å^3
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.29
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 3