1-(adamantan-1-yl)-3-(2-hydroxyethyl)urea

• ChemBase ID: 113168
• Molecular Formular: C13H22N2O2
• Molecular Mass: 238.32598
• Monoisotopic Mass: 238.16812795
• SMILES: C12(NC(=O)NCCO)CC3CC(C2)CC(C1)C3
• Canonical SMILES: OCCNC(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C13H22N2O2/c16-2-1-14-12(17)15-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11,16H,1-8H2,(H2,14,15,17)
• InChIKey: BBHYFNMMUBVBEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)-3-(2-hydroxyethyl)urea
• IUPAC Traditional name: 1-(adamantan-1-yl)-3-(2-hydroxyethyl)urea
• Synonyms: 1-Adamantan-1-yl-3-(2-hydroxyethyl)urea

Database IDs

• PubChem SID: 162106948
• PubChem CID: 263942

CALCULATED PROPERTIES

• Acid pKa: 14.975964
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.48482227
• LogD (pH = 7.4): 0.48482266
• Log P: 0.48482266
• Molar Refractivity: 64.8451 cm^3
• Polarizability: 25.46809 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.137

Product Information

• Purity: 95+%