1-methyl-1-[(4-methylphenyl)methyl]urea

• ChemBase ID: 262285
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: C(=O)(N(Cc1ccc(cc1)C)C)N
• Canonical SMILES: CN(C(=O)N)Cc1ccc(cc1)C
• InChI: InChI=1S/C10H14N2O/c1-8-3-5-9(6-4-8)7-12(2)10(11)13/h3-6H,7H2,1-2H3,(H2,11,13)
• InChIKey: WXZOHNLFXJLNJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1-[(4-methylphenyl)methyl]urea
• IUPAC Traditional name: 1-methyl-1-[(4-methylphenyl)methyl]urea
• Synonyms: 1-methyl-1-[(4-methylphenyl)methyl]urea

Database IDs

• MDL Number: MFCD11173194
• PubChem SID: 164318195
• PubChem CID: 28798668

CALCULATED PROPERTIES

• Acid pKa: 16.229992
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3214128
• LogD (pH = 7.4): 1.3214128
• Log P: 1.3214128
• Molar Refractivity: 52.5898 cm^3
• Polarizability: 19.955778 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 0.779

Product Information

• Purity: 95%