(2,2-dimethylpropyl)urea

• ChemBase ID: 286104
• Molecular Formular: C6H14N2O
• Molecular Mass: 130.18816
• Monoisotopic Mass: 130.11061308
• SMILES: C(=O)(NCC(C)(C)C)N
• Canonical SMILES: NC(=O)NCC(C)(C)C
• InChI: InChI=1S/C6H14N2O/c1-6(2,3)4-8-5(7)9/h4H2,1-3H3,(H3,7,8,9)
• InChIKey: XTNMUWVPABAFRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-dimethylpropyl)urea
• IUPAC Traditional name: 2,2-dimethylpropylurea
• Synonyms: (2,2-dimethylpropyl)urea

Database IDs

• MDL Number: MFCD14593575
• PubChem SID: 180671635
• PubChem CID: 22179591

CALCULATED PROPERTIES

• Acid pKa: 15.9532175
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.48214614
• LogD (pH = 7.4): 0.48214623
• Log P: 0.48214623
• Molar Refractivity: 36.1816 cm^3
• Polarizability: 14.133472 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 0.552

Product Information

• Purity: 95%