1-[3-(1H-imidazol-1-yl)propyl]-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 270267
• Molecular Formular: C13H15N5
• Molecular Mass: 241.2917
• Monoisotopic Mass: 241.13274551
• SMILES: c1(nc2c(n1CCCn1cncc1)cccc2)N
• Canonical SMILES: Nc1nc2c(n1CCCn1cncc1)cccc2
• InChI: InChI=1S/C13H15N5/c14-13-16-11-4-1-2-5-12(11)18(13)8-3-7-17-9-6-15-10-17/h1-2,4-6,9-10H,3,7-8H2,(H2,14,16)
• InChIKey: HAOOJQHDJVIABJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-imidazol-1-yl)propyl]-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 1-[3-(imidazol-1-yl)propyl]-1,3-benzodiazol-2-amine
• Synonyms: 1-[3-(1H-imidazol-1-yl)propyl]-1H-1,3-benzodiazol-2-amine

Database IDs

• MDL Number: MFCD11202265
• PubChem SID: 164326177
• PubChem CID: 43148794

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6186986
• LogD (pH = 7.4): 0.64217275
• Log P: 1.3053907
• Molar Refractivity: 70.8448 cm^3
• Polarizability: 27.557232 Å^3
• Polar Surface Area: 61.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 1.336

Product Information

• Purity: 95%