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

• ChemBase ID: 16966
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: n1(c(ncc1)C)CCN
• Canonical SMILES: Cc1nccn1CCN
• InChI: InChI=1S/C6H11N3/c1-6-8-3-5-9(6)4-2-7/h3,5H,2,4,7H2,1H3
• InChIKey: QKVROWZQJVDFSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-imidazol-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(2-methylimidazol-1-yl)ethanamine
• Synonyms: 2-(2-methyl-1H-imidazol-1-yl)ethan-1-amine; 2-(2-Methyl-imidazol-1-yl)-ethylamine; 2-(2-methyl-1H-imidazol-1-yl)ethanamine; [2-(2-methyl-1H-imidazol-1-yl)ethyl]amine hydrobromide

Database IDs

• CAS Number: 113741-01-8
• MDL Number: MFCD12401750; MFCD06803453
• PubChem SID: 160980273
• PubChem CID: 3157480

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

Physical Property

• Partition Coefficient: 0.748
• Hydrophobicity(logP): -0.497

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HBr