3-(3-methylphenyl)propan-1-amine

• ChemBase编号: 144002
• 分子式: C10H15N
• 平均质量: 149.2328
• 单一同位素质量: 149.12044949
• SMILES: Cc1cccc(c1)CCCN
• Canonical SMILES: NCCCc1cccc(c1)C
• InChI: InChI=1S/C10H15N/c1-9-4-2-5-10(8-9)6-3-7-11/h2,4-5,8H,3,6-7,11H2,1H3
• InChIKey: RPZPBNSHVQMWNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylphenyl)propan-1-amine
• IUPAC传统名: 3-(3-methylphenyl)propan-1-amine
• 别名: 3-(3-methylphenyl)-1-propanamine; 3-(3-Methylphenyl)-1-propanamine

登记号

• CAS号: 104774-85-8
• MDL号: MFCD07374074
• PubChem SID: 162238219
• PubChem CID: 12666388

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.674324
• LogD (pH = 7.4): -0.15186685
• Log P: 2.3456655
• 摩尔折射率: 48.9286 cm^3
• 极化性: 19.130154 Å^3
• 极化表面积: 26.02 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

• Empirical Formula (Hill Notation): C10H15N

详细说明

Sigma Aldrich - CBR00042

Other Notes
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