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

• ChemBase ID: 246240
• Molecular Formular: C5H13N3O
• Molecular Mass: 131.17622
• Monoisotopic Mass: 131.10586205
• SMILES: C(=O)(N(C)C)NCCN
• Canonical SMILES: NCCNC(=O)N(C)C
• InChI: InChI=1S/C5H13N3O/c1-8(2)5(9)7-4-3-6/h3-4,6H2,1-2H3,(H,7,9)
• InChIKey: HFPUNHXBIPTIDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16300722
• PubChem SID: 164302150
• PubChem CID: 20383014

CALCULATED PROPERTIES

• Acid pKa: 15.806466
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.4313154
• LogD (pH = 7.4): -3.2365289
• Log P: -1.4897895
• Molar Refractivity: 35.7825 cm^3
• Polarizability: 13.828541 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.962

Product Information

• Purity: 95%