N-ethyl-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine hydrochloride

• ChemBase编号: 189940
• 分子式: C15H21ClN2
• 平均质量: 264.79364
• 单一同位素质量: 264.13932636
• SMILES: c12[nH]c3c(c1CCCC2NCC)cc(cc3)C.Cl
• Canonical SMILES: CCNC1CCCc2c1[nH]c1c2cc(cc1)C.Cl
• InChI: InChI=1S/C15H20N2.ClH/c1-3-16-14-6-4-5-11-12-9-10(2)7-8-13(12)17-15(11)14;/h7-9,14,16-17H,3-6H2,1-2H3;1H
• InChIKey: ZNVNISUVKBXEJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine hydrochloride
• IUPAC传统名: N-ethyl-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine hydrochloride

登记号

• PubChem SID: 164245850
• PubChem CID: 14197129

理论计算性质

• Acid pKa: 16.767042
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 0.21843915
• LogD (pH = 7.4): 1.2031484
• Log P: 3.40938
• 摩尔折射率: 72.2416 cm^3
• 极化性: 29.169157 Å^3
• 极化表面积: 27.82 Å^2
• 可自由旋转的化学键: 2
• 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