1-(2-methoxyethyl)-5-(3-methoxyphenyl)-1H-imidazol-2-amine

• ChemBase ID: 35315
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: n1(c(cnc1N)c1cc(OC)ccc1)CCOC
• Canonical SMILES: COCCn1c(N)ncc1c1cccc(c1)OC
• InChI: InChI=1S/C13H17N3O2/c1-17-7-6-16-12(9-15-13(16)14)10-4-3-5-11(8-10)18-2/h3-5,8-9H,6-7H2,1-2H3,(H2,14,15)
• InChIKey: XGXPZVVXNQUALU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-5-(3-methoxyphenyl)-1H-imidazol-2-amine
• IUPAC Traditional name: 1-(2-methoxyethyl)-5-(3-methoxyphenyl)imidazol-2-amine
• Synonyms: 1-(2-Methoxyethyl)-5-(3-methoxyphenyl)-1H-imidazol-2-amine

Database IDs

• MDL Number: MFCD12027272
• PubChem SID: 160998622
• PubChem CID: 25219660

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22609484
• LogD (pH = 7.4): 0.44590667
• Log P: 1.2963556
• Molar Refractivity: 70.6036 cm^3
• Polarizability: 27.870567 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false