N-[(3,4-dimethylphenyl)methyl]cyclopropanamine hydrochloride

• ChemBase编号: 88320
• 分子式: C12H18ClN
• 平均质量: 211.73102
• 单一同位素质量: 211.11277726
• SMILES: N(C1CC1)Cc1cc(c(cc1)C)C.Cl
• Canonical SMILES: Cc1ccc(cc1C)CNC1CC1.Cl
• InChI: InChI=1S/C12H17N.ClH/c1-9-3-4-11(7-10(9)2)8-13-12-5-6-12;/h3-4,7,12-13H,5-6,8H2,1-2H3;1H
• InChIKey: HSEWQKFQJMVCAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethylphenyl)methyl]cyclopropanamine hydrochloride
• IUPAC传统名: N-[(3,4-dimethylphenyl)methyl]cyclopropanamine hydrochloride
• 别名: N-Cyclopropyl-3,4-dimethylbenzylamine hydrochloride; 4-(Cyclopropylamino)-o-xylene hydrochloride; N-(3,4-Dimethylbenzyl)cyclopropylamine hydrochloride

登记号

• MDL号: MFCD17168269
• PubChem SID: 162075293
• PubChem CID: 51341986

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.15269096
• LogD (pH = 7.4): 0.9218829
• Log P: 3.024002
• 摩尔折射率: 56.5996 cm^3
• 极化性: 22.074478 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Corrosive/Keep Cold/Store under Argon