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

• ChemBase ID: 265893
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: c1(CC(c2ccccc2)N)n(ccn1)C
• Canonical SMILES: NC(c1ccccc1)Cc1nccn1C
• InChI: InChI=1S/C12H15N3/c1-15-8-7-14-12(15)9-11(13)10-5-3-2-4-6-10/h2-8,11H,9,13H2,1H3
• InChIKey: FCQJZGCFXNHCHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-imidazol-2-yl)-1-phenylethan-1-amine
• IUPAC Traditional name: 2-(1-methylimidazol-2-yl)-1-phenylethanamine
• Synonyms: 2-(1-methyl-1H-imidazol-2-yl)-1-phenylethan-1-amine

Database IDs

• MDL Number: MFCD03076523
• PubChem SID: 164321803
• PubChem CID: 19969642

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4733949
• LogD (pH = 7.4): -0.8746451
• Log P: 1.2986397
• Molar Refractivity: 60.6921 cm^3
• Polarizability: 23.642517 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.586

Product Information

• Purity: 95%