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

• ChemBase ID: 312415
• Molecular Formular: C12H16N4
• Molecular Mass: 216.28224
• Monoisotopic Mass: 216.13749653
• SMILES: n1cn(cc1)CCCNCc1cnccc1
• Canonical SMILES: C(CCn1cncc1)NCc1cccnc1
• InChI: InChI=1S/C12H16N4/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
• InChIKey: SVVCMJGGHPTQIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 136469-91-5
• MDL Number: MFCD04227518

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