1-(adamantan-1-yl)-3-(1-hydroxy-2-methylpropan-2-yl)urea

• ChemBase ID: 113208
• Molecular Formular: C15H26N2O2
• Molecular Mass: 266.37914
• Monoisotopic Mass: 266.19942808
• SMILES: C12(NC(=O)NC(CO)(C)C)CC3CC(C1)CC(C2)C3
• Canonical SMILES: OCC(NC(=O)NC12CC3CC(C2)CC(C1)C3)(C)C
• InChI: InChI=1S/C15H26N2O2/c1-14(2,9-18)16-13(19)17-15-6-10-3-11(7-15)5-12(4-10)8-15/h10-12,18H,3-9H2,1-2H3,(H2,16,17,19)
• InChIKey: SVTLAJOQBVRPIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
• IUPAC Traditional name: 1-(adamantan-1-yl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
• Synonyms: N-1-Adamantyl-N'-(2-hydroxy-1,1-dimethylethyl)urea

Database IDs

• PubChem SID: 162106898
• PubChem CID: 2769975

CALCULATED PROPERTIES

• Acid pKa: 14.602511
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.1819735
• LogD (pH = 7.4): 1.1819743
• Log P: 1.1819744
• Molar Refractivity: 73.9021 cm^3
• Polarizability: 29.141726 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.006

Product Information

• Purity: 95+%