benzyl[3-(1H-imidazol-1-yl)propyl]amine dihydrochloride

• ChemBase ID: 124117
• Molecular Formular: C13H19Cl2N3
• Molecular Mass: 288.21606
• Monoisotopic Mass: 287.09560298
• SMILES: n1cn(cc1)CCCNCc1ccccc1.Cl.Cl
• Canonical SMILES: C(CCn1cncc1)NCc1ccccc1.Cl.Cl
• InChI: InChI=1S/C13H17N3.2ClH/c1-2-5-13(6-3-1)11-14-7-4-9-16-10-8-15-12-16;;/h1-3,5-6,8,10,12,14H,4,7,9,11H2;2*1H
• InChIKey: MTBZWHBHNVPENY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[3-(1H-imidazol-1-yl)propyl]amine dihydrochloride
• IUPAC Traditional name: benzyl[3-(imidazol-1-yl)propyl]amine dihydrochloride
• Synonyms: N-benzyl-3-(1H-imidazol-1-yl)propan-1-amine dihydrochloride

Database IDs

• PubChem SID: 162218470
• PubChem CID: 44118413

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2388191
• LogD (pH = 7.4): -0.90145147
• Log P: 1.4984813
• Molar Refractivity: 66.1119 cm^3
• Polarizability: 25.569963 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl