[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amine

• ChemBase ID: 312596
• Molecular Formular: C12H16N4
• Molecular Mass: 216.28224
• Monoisotopic Mass: 216.13749653
• SMILES: n1cn(cc1)CCCNCc1ccncc1
• Canonical SMILES: C(CCn1cncc1)NCc1ccncc1
• InChI: InChI=1S/C12H16N4/c1(8-16-9-7-15-11-16)4-14-10-12-2-5-13-6-3-12/h2-3,5-7,9,11,14H,1,4,8,10H2
• InChIKey: QWKABRUIDAEGCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amine
• IUPAC Traditional name: [3-(imidazol-1-yl)propyl](pyridin-4-ylmethyl)amine
• Synonyms: 3-(1H-imidazol-1-yl)-N-(4-pyridinylmethyl)-1-propanamine

Database IDs

• CAS Number: 279236-32-7
• MDL Number: MFCD01475338

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.416918
• LogD (pH = 7.4): -1.812861
• Log P: 0.28080887
• Molar Refractivity: 63.955 cm^3
• Polarizability: 24.649193 Å^3
• Polar Surface Area: 42.74 Å^2