1-N-[3-(1H-imidazol-1-yl)propyl]benzene-1,2-diamine

• ChemBase ID: 270303
• Molecular Formular: C12H16N4
• Molecular Mass: 216.28224
• Monoisotopic Mass: 216.13749653
• SMILES: n1cn(cc1)CCCNc1c(N)cccc1
• Canonical SMILES: Nc1ccccc1NCCCn1cncc1
• InChI: InChI=1S/C12H16N4/c13-11-4-1-2-5-12(11)15-6-3-8-16-9-7-14-10-16/h1-2,4-5,7,9-10,15H,3,6,8,13H2
• InChIKey: KJCGISCAQCJRLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-[3-(1H-imidazol-1-yl)propyl]benzene-1,2-diamine
• IUPAC Traditional name: 1-N-[3-(imidazol-1-yl)propyl]benzene-1,2-diamine
• Synonyms: 1-N-[3-(1H-imidazol-1-yl)propyl]benzene-1,2-diamine

Database IDs

• MDL Number: MFCD11196009
• PubChem SID: 164326213
• PubChem CID: 22013745

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.14234397
• LogD (pH = 7.4): 0.51224977
• Log P: 0.5839847
• Molar Refractivity: 67.7581 cm^3
• Polarizability: 24.46325 Å^3
• Polar Surface Area: 55.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 0.554

Product Information

• Purity: 95%