[1-(2-phenylethyl)-1H-imidazol-2-yl]methanamine

• ChemBase ID: 235832
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1(c(ncc1)CN)CCc1ccccc1
• Canonical SMILES: NCc1nccn1CCc1ccccc1
• InChI: InChI=1S/C12H15N3/c13-10-12-14-7-9-15(12)8-6-11-4-2-1-3-5-11/h1-5,7,9H,6,8,10,13H2
• InChIKey: ZBMPLWZRMFKRRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-phenylethyl)-1H-imidazol-2-yl]methanamine
• IUPAC Traditional name: [1-(2-phenylethyl)imidazol-2-yl]methanamine
• Synonyms: [1-(2-phenylethyl)-1H-imidazol-2-yl]methanamine

Database IDs

• MDL Number: MFCD09908540
• PubChem SID: 164291742
• PubChem CID: 62221413

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1455821
• LogD (pH = 7.4): 0.49995792
• Log P: 1.290521
• Molar Refractivity: 61.0775 cm^3
• Polarizability: 23.644365 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.036

Product Information

• Purity: 95%