3-amino-1-[4-(dimethylamino)phenyl]urea

• ChemBase ID: 282684
• Molecular Formular: C9H14N4O
• Molecular Mass: 194.23366
• Monoisotopic Mass: 194.11676109
• SMILES: C(=O)(Nc1ccc(N(C)C)cc1)NN
• Canonical SMILES: NNC(=O)Nc1ccc(cc1)N(C)C
• InChI: InChI=1S/C9H14N4O/c1-13(2)8-5-3-7(4-6-8)11-9(14)12-10/h3-6H,10H2,1-2H3,(H2,11,12,14)
• InChIKey: XRDIEQPIVOEVQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[4-(dimethylamino)phenyl]urea
• IUPAC Traditional name: 3-amino-1-[4-(dimethylamino)phenyl]urea
• Synonyms: 3-amino-1-[4-(dimethylamino)phenyl]urea

Database IDs

• MDL Number: MFCD12091785
• PubChem SID: 180668215
• PubChem CID: 43617223

CALCULATED PROPERTIES

• Acid pKa: 14.157838
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.6469552
• LogD (pH = 7.4): 0.68842477
• Log P: 0.6889788
• Molar Refractivity: 58.5104 cm^3
• Polarizability: 20.753288 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 0.28

Product Information

• Purity: 95%