2-(benzylamino)-3-(1H-imidazol-5-yl)propan-1-ol

• ChemBase ID: 311825
• Molecular Formular: C13H17N3O
• Molecular Mass: 231.29358
• Monoisotopic Mass: 231.13716218
• SMILES: n1c[nH]c(c1)CC(NCc1ccccc1)CO
• Canonical SMILES: OCC(Cc1cnc[nH]1)NCc1ccccc1
• InChI: InChI=1S/C13H17N3O/c17-9-13(6-12-8-14-10-16-12)15-7-11-4-2-1-3-5-11/h1-5,8,10,13,15,17H,6-7,9H2,(H,14,16)
• InChIKey: ARSAGVGSZLEXHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-3-(1H-imidazol-5-yl)propan-1-ol
• IUPAC Traditional name: 2-(benzylamino)-3-(3H-imidazol-4-yl)propan-1-ol
• Synonyms: 2-(benzylamino)-3-(1H-imidazol-5-yl)propan-1-ol

Database IDs

• CAS Number: 339207-77-1
• MDL Number: MFCD20503017

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.0764835
• LogD (pH = 7.4): -1.3364238
• Log P: 0.48722365
• Molar Refractivity: 67.5788 cm^3
• Polarizability: 26.168726 Å^3
• Polar Surface Area: 60.94 Å^2