1-amino-3-(3-methylbutyl)urea

• ChemBase ID: 264372
• Molecular Formular: C6H15N3O
• Molecular Mass: 145.2028
• Monoisotopic Mass: 145.12151212
• SMILES: C(=O)(NN)NCCC(C)C
• Canonical SMILES: NNC(=O)NCCC(C)C
• InChI: InChI=1S/C6H15N3O/c1-5(2)3-4-8-6(10)9-7/h5H,3-4,7H2,1-2H3,(H2,8,9,10)
• InChIKey: RFVNGMJFQBJKGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(3-methylbutyl)urea
• IUPAC Traditional name: 1-amino-3-(3-methylbutyl)urea
• Synonyms: 1-amino-3-(3-methylbutyl)urea

Database IDs

• MDL Number: MFCD11212652
• PubChem SID: 164320282
• PubChem CID: 19373630

CALCULATED PROPERTIES

• Acid pKa: 13.325565
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.17263882
• LogD (pH = 7.4): 0.17426334
• Log P: 0.17428462
• Molar Refractivity: 40.9456 cm^3
• Polarizability: 15.5655365 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): -0.138

Product Information

• Purity: 95%