1-ethyl-1H-imidazol-2-amine

• ChemBase ID: 245372
• Molecular Formular: C5H9N3
• Molecular Mass: 111.14506
• Monoisotopic Mass: 111.0796473
• SMILES: c1(n(ccn1)CC)N
• Canonical SMILES: CCn1ccnc1N
• InChI: InChI=1S/C5H9N3/c1-2-8-4-3-7-5(8)6/h3-4H,2H2,1H3,(H2,6,7)
• InChIKey: XGFZAPBAXWBESG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1H-imidazol-2-amine
• IUPAC Traditional name: 1-ethylimidazol-2-amine
• Synonyms: 1-ethyl-1H-imidazol-2-amine

Database IDs

• MDL Number: MFCD12164624
• PubChem SID: 164301282
• PubChem CID: 18184271

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7825389
• LogD (pH = 7.4): -0.7087288
• Log P: 0.29058388
• Molar Refractivity: 32.8318 cm^3
• Polarizability: 11.885783 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.231

Product Information

• Purity: 95%