1-(2-aminophenyl)-3,3-dimethylurea

• ChemBase ID: 259558
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: C(=O)(Nc1c(N)cccc1)N(C)C
• Canonical SMILES: O=C(N(C)C)Nc1ccccc1N
• InChI: InChI=1S/C9H13N3O/c1-12(2)9(13)11-8-6-4-3-5-7(8)10/h3-6H,10H2,1-2H3,(H,11,13)
• InChIKey: FMJWZVDDPGQGTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminophenyl)-3,3-dimethylurea
• IUPAC Traditional name: 1-(2-aminophenyl)-3,3-dimethylurea
• Synonyms: 1-(2-aminophenyl)-3,3-dimethylurea

Database IDs

• MDL Number: MFCD11858089
• PubChem SID: 164315468
• PubChem CID: 39869116

CALCULATED PROPERTIES

• Acid pKa: 13.39486
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.49284717
• LogD (pH = 7.4): 0.49579865
• Log P: 0.49583682
• Molar Refractivity: 54.0915 cm^3
• Polarizability: 19.326414 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.25

Product Information

• Purity: 95%