2-[(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]ethan-1-ol hydrochloride

• ChemBase编号: 188811
• 分子式: C15H21ClN2O
• 平均质量: 280.79304
• 单一同位素质量: 280.13424098
• SMILES: c12[nH]c3c(c1CCCC2NCCO)cc(cc3)C.Cl
• Canonical SMILES: OCCNC1CCCc2c1[nH]c1c2cc(cc1)C.Cl
• InChI: InChI=1S/C15H20N2O.ClH/c1-10-5-6-13-12(9-10)11-3-2-4-14(15(11)17-13)16-7-8-18;/h5-6,9,14,16-18H,2-4,7-8H2,1H3;1H
• InChIKey: NWYSYCDJBCLXBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]ethan-1-ol hydrochloride
• IUPAC传统名: 2-[(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]ethanol hydrochloride

登记号

• PubChem SID: 164244721
• PubChem CID: 14197121

理论计算性质

• Acid pKa: 15.572412
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): -0.7102196
• LogD (pH = 7.4): 0.70116276
• Log P: 2.3624701
• 摩尔折射率: 73.7853 cm^3
• 极化性: 29.726757 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds