(3-methoxyphenyl)(1-methyl-1H-imidazol-2-yl)methanamine

• ChemBase ID: 19259
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: c1(n(ccn1)C)C(c1cc(OC)ccc1)N
• Canonical SMILES: COc1cccc(c1)C(c1nccn1C)N
• InChI: InChI=1S/C12H15N3O/c1-15-7-6-14-12(15)11(13)9-4-3-5-10(8-9)16-2/h3-8,11H,13H2,1-2H3
• InChIKey: RDRPMEIUVQBCHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methoxyphenyl)(1-methyl-1H-imidazol-2-yl)methanamine
• IUPAC Traditional name: (3-methoxyphenyl)(1-methylimidazol-2-yl)methanamine
• Synonyms: C-(3-Methoxy-phenyl)-C-(1-methyl-1H-imidazol-2-yl)-methylamine; (3-methoxyphenyl)(1-methyl-1H-imidazol-2-yl)methylamine

Database IDs

• MDL Number: MFCD07838444
• PubChem SID: 160982566
• PubChem CID: 16227041

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9988158
• LogD (pH = 7.4): 0.6161497
• Log P: 1.0561448
• Molar Refractivity: 62.531 cm^3
• Polarizability: 24.375185 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.206

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%