1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]ethan-1-amine

• ChemBase ID: 235503
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1(c(ncc1)C)c1ccc(cc1)C(N)C
• Canonical SMILES: CC(c1ccc(cc1)n1ccnc1C)N
• InChI: InChI=1S/C12H15N3/c1-9(13)11-3-5-12(6-4-11)15-8-7-14-10(15)2/h3-9H,13H2,1-2H3
• InChIKey: WPLSPYJGWHJRPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]ethan-1-amine
• IUPAC Traditional name: 1-[4-(2-methylimidazol-1-yl)phenyl]ethanamine
• Synonyms: 1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]ethan-1-amine

Database IDs

• MDL Number: MFCD07365187
• PubChem SID: 164291413
• PubChem CID: 43188940

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4069617
• LogD (pH = 7.4): -1.4384843
• Log P: 1.074
• Molar Refractivity: 71.3393 cm^3
• Polarizability: 24.427439 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.61

Product Information

• Purity: 95%