[1-(3-phenylpropyl)-1H-imidazol-2-yl]methanamine

• ChemBase ID: 235833
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: n1(c(ncc1)CN)CCCc1ccccc1
• Canonical SMILES: NCc1nccn1CCCc1ccccc1
• InChI: InChI=1S/C13H17N3/c14-11-13-15-8-10-16(13)9-4-7-12-5-2-1-3-6-12/h1-3,5-6,8,10H,4,7,9,11,14H2
• InChIKey: MYRFLAURLODWBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3-phenylpropyl)-1H-imidazol-2-yl]methanamine
• IUPAC Traditional name: [1-(3-phenylpropyl)imidazol-2-yl]methanamine
• Synonyms: [1-(3-phenylpropyl)-1H-imidazol-2-yl]methanamine

Database IDs

• MDL Number: MFCD09908498
• PubChem SID: 164291743
• PubChem CID: 62221765

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7009992
• LogD (pH = 7.4): 0.94432783
• Log P: 1.7350898
• Molar Refractivity: 65.6785 cm^3
• Polarizability: 25.491331 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.415

Product Information

• Purity: 95%