2-(2-methyl-1H-imidazol-1-yl)ethan-1-amine hydrochloride

• ChemBase ID: 24010
• Molecular Formular: C6H12ClN3
• Molecular Mass: 161.63258
• Monoisotopic Mass: 161.07197508
• SMILES: n1(c(ncc1)C)CCN.Cl
• Canonical SMILES: Cc1nccn1CCN.Cl
• InChI: InChI=1S/C6H11N3.ClH/c1-6-8-3-5-9(6)4-2-7;/h3,5H,2,4,7H2,1H3;1H
• InChIKey: AQFKPZGXMPXFDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-imidazol-1-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(2-methylimidazol-1-yl)ethanamine hydrochloride
• Synonyms: 2-(2-Methyl-imidazol-1-yl)-ethylamine hydrochloride

Database IDs

• MDL Number: MFCD08705261
• PubChem SID: 160987317
• PubChem CID: 46735929

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.6098537
• LogD (pH = 7.4): -3.0504875
• Log P: -0.5954672
• Molar Refractivity: 36.3 cm^3
• Polarizability: 14.032254 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false