2-(1-benzyl-1H-imidazol-2-yl)ethan-1-amine

• ChemBase ID: 254034
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1(c(ncc1)CCN)Cc1ccccc1
• Canonical SMILES: NCCc1nccn1Cc1ccccc1
• InChI: InChI=1S/C12H15N3/c13-7-6-12-14-8-9-15(12)10-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10,13H2
• InChIKey: WJNJWJQZBZGWDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-1H-imidazol-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(1-benzylimidazol-2-yl)ethanamine
• Synonyms: 2-(1-benzyl-1H-imidazol-2-yl)ethanamine

Database IDs

• MDL Number: MFCD09403772
• PubChem SID: 164309944
• PubChem CID: 17485414

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.52969
• LogD (pH = 7.4): -1.0082883
• Log P: 1.2388726
• Molar Refractivity: 61.0219 cm^3
• Polarizability: 23.645456 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.816

Product Information

• Purity: 95%