2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethan-1-amine

• ChemBase ID: 796044
• Molecular Formular: C11H15N3
• Molecular Mass: 189.2569
• Monoisotopic Mass: 189.1265975
• SMILES: C(Cc1ccc(cc1)C1=NCCN1)N
• Canonical SMILES: NCCc1ccc(cc1)C1=NCCN1
• InChI: InChI=1S/C11H15N3/c12-6-5-9-1-3-10(4-2-9)11-13-7-8-14-11/h1-4H,5-8,12H2,(H,13,14)
• InChIKey: IQBPJBHUYHKLNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethanamine
• Synonyms: 2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)ethanamine

Database IDs

• CAS Number: 714568-34-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.779921
• LogD (pH = 7.4): -3.7415824
• Log P: 0.63790447
• Molar Refractivity: 58.2463 cm^3
• Polarizability: 22.11509 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%