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

• ChemBase ID: 124386
• Molecular Formular: C12H18Cl2N4
• Molecular Mass: 289.20412
• Monoisotopic Mass: 288.09085196
• SMILES: n1cn(cc1)CCCNCc1cnccc1.Cl.Cl
• Canonical SMILES: C(CCn1cncc1)NCc1cccnc1.Cl.Cl
• InChI: InChI=1S/C12H16N4.2ClH/c1-3-12(9-13-4-1)10-14-5-2-7-16-8-6-15-11-16;;/h1,3-4,6,8-9,11,14H,2,5,7,10H2;2*1H
• InChIKey: COAFPMNWGRREBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218739
• PubChem CID: 51051980

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3997045
• LogD (pH = 7.4): -1.7193308
• Log P: 0.28080887
• Molar Refractivity: 63.955 cm^3
• Polarizability: 24.649448 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl