3-benzyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-amine hydrochloride

• ChemBase ID: 255842
• Molecular Formular: C14H15ClN4
• Molecular Mass: 274.7487
• Monoisotopic Mass: 274.09852418
• SMILES: c1(=N)n(c2c(n1N)cccc2)Cc1ccccc1.Cl
• Canonical SMILES: N=c1n(N)c2c(n1Cc1ccccc1)cccc2.Cl
• InChI: InChI=1S/C14H14N4.ClH/c15-14-17(10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)18(14)16;/h1-9,15H,10,16H2;1H
• InChIKey: PDGMOQFQXJIRMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-amine hydrochloride
• IUPAC Traditional name: 3-benzyl-2-imino-1,3-benzodiazol-1-amine hydrochloride
• Synonyms: 3-benzyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-amine hydrochloride

Database IDs

• MDL Number: MFCD08245284
• PubChem SID: 164311752
• PubChem CID: 16339942

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.016197313
• LogD (pH = 7.4): 0.76971066
• Log P: 2.405591
• Molar Refractivity: 94.6324 cm^3
• Polarizability: 27.305336 Å^3
• Polar Surface Area: 56.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.565

Product Information

• Purity: 95%