2-(adamantan-1-yl)-4,5-dihydro-1H-imidazole

• ChemBase ID: 113926
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: C12(C3=NCCN3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: C1CN=C(N1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C13H20N2/c1-2-15-12(14-1)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,1-8H2,(H,14,15)
• InChIKey: ULJRIIBCZFQSPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-4,5-dihydro-1H-imidazole
• IUPAC Traditional name: 2-(adamantan-1-yl)-4,5-dihydro-1H-imidazole
• Synonyms: 2-(1-Adamantyl)-4,5-dihydro-1H-imidazole

Database IDs

• PubChem SID: 162106954
• PubChem CID: 3685108

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.442287
• LogD (pH = 7.4): -0.38723084
• Log P: 1.9724224
• Molar Refractivity: 60.092 cm^3
• Polarizability: 23.621983 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.694

Product Information

• Purity: 95+%