[1-(adamantan-1-yl)ethyl]urea

• ChemBase ID: 246296
• Molecular Formular: C13H22N2O
• Molecular Mass: 222.32658
• Monoisotopic Mass: 222.17321333
• SMILES: C12(C(NC(=O)N)C)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CC(C12CC3CC(C2)CC(C1)C3)NC(=O)N
• InChI: InChI=1S/C13H22N2O/c1-8(15-12(14)16)13-5-9-2-10(6-13)4-11(3-9)7-13/h8-11H,2-7H2,1H3,(H3,14,15,16)
• InChIKey: NMBVEIZNXHUWAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(adamantan-1-yl)ethyl]urea
• IUPAC Traditional name: 1-(adamantan-1-yl)ethylurea
• Synonyms: [1-(adamantan-1-yl)ethyl]urea

Database IDs

• MDL Number: MFCD01825643
• PubChem SID: 164302206
• PubChem CID: 2835837

CALCULATED PROPERTIES

• Acid pKa: 15.596656
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.7023066
• LogD (pH = 7.4): 1.7023069
• Log P: 1.7023069
• Molar Refractivity: 62.6426 cm^3
• Polarizability: 24.831161 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 3.323

Product Information

• Purity: 95%